#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:33:41 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1100 $
#$URL: svn://localhost/testcod/cif/2/00/00/2000004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000004
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
Structures of dipotassium rubidium citrate monohydrate, K2RbC6H5O7(H2O),
and potassium dirubidium citrate monohydrate, KRb2C6H5O7(H2O), from
laboratory X-ray powder diffraction data and DFT calculations
;
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1566
_journal_page_last 1571
_journal_paper_doi 10.1107/S2056989020011846
_journal_volume 76
_journal_year 2020
_chemical_formula_iupac 'K +, 2Rb +, C6 H5 O7 3-, H2 O'
_chemical_formula_moiety 'K +, 2(Rb +), C6 H5 O7 3-, H2 O'
_chemical_formula_sum 'C6 H7 K1.37 O8 Rb1.63'
_chemical_formula_weight 399.97
_chemical_name_common 'potassium dirubidium citrate monohydrate'
_chemical_name_systematic
;
Potassium dirubidium citrate monohydrate
;
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_audit_creation_method 'created in GSAS-II'
_cell_angle_alpha 90
_cell_angle_beta 98.109(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3507(5)
_cell_length_b 11.8468(4)
_cell_length_c 13.2275(12)
_cell_measurement_temperature 300
_cell_volume 1140.36(14)
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020), Materials Studio
(Dassault Systems, 2019), DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS-II (Toby & Von Dreele, 2013)
;
_diffrn_ambient_temperature 300
_diffrn_detector 'Si strip'
_diffrn_measurement_device_type 'PANalytical Empyrean'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type K\a~1,2~
_diffrn_source 'sealed X-ray tube'
_exptl_crystal_density_diffrn 2.3297
_pd_block_id 2020-04-09T10:27|acig038|KadukJamesA.|NCCPAN
_pd_calc_method 'Rietveld Refinement'
_pd_char_colour white
_pd_instr_dist_spec/detc 240
_pd_instr_dist_src/spec 240
_pd_instr_location '107 WSC North Central College'
_pd_meas_2theta_range_inc 0.01671
_pd_meas_2theta_range_max 49.97251
_pd_meas_2theta_range_min 1.00840
_pd_meas_scan_method step
_pd_phase_name 'K Rb2 C6 H5 O7'
_pd_prep_temperature 403
_pd_proc_2theta_range_inc 0.01671
_pd_proc_2theta_range_max 49.98463
_pd_proc_2theta_range_min 1.02052
_pd_proc_info_datetime 2020-04-09T10:27
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 4 terms:
2587(5), -233(6), 10(4), -28(4),
Background peak parameters: pos, int, sig, gam:
10.54(5), 1.39(5)e5, 3.08(20)e4, 0.100,
;
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics correction. Order = 2 Model: cylindrical
Orientation angles: omega = 0.00; chi = 0.00; phi = 0.00;
Coefficients: 0::C(2,0,-2) = -0.0045; 0::C(2,0,0) = 0.1825;
0::C(2,0,2) = 0.1091;
March-Dollase correction coef. = 1.000 axis = [0, 0, 1]
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
U, V, W in (centideg)^2^, X & Y in centideg
19.949, 12.795, 0.000, 2.075, 0.000, 0.032,
Crystallite size in microns with "isotropic" model:
parameters: Size, G/L mix
1.000, 1.000,
Microstrain, "generalized" model (10^6^ * delta Q/Q)
parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix
629.894, 666.269, 773.433, -118.805, -89.875, -165.278, 167.735,
57.322, 73.783, 1.000,
;
_pd_proc_ls_prof_R_factor 0.02377
_pd_proc_ls_prof_wR_expected 0.01768
_pd_proc_ls_prof_wR_factor 0.03225
_pd_proc_number_of_points 2931
_pd_spec_mounting 'glass capillary'
_pd_spec_mount_mode transmission
_pd_spec_shape cylinder
_pd_spec_size_axial 12
_pd_spec_size_equat 0.5
_pd_spec_size_thick 0.5
_refine_ls_goodness_of_fit_all 1.851
_refine_ls_hydrogen_treatment refU
_refine_ls_matrix_type full
_refine_ls_number_constraints 15
_refine_ls_number_parameters 70
_refine_ls_number_restraints 29
_refine_ls_shift/su_max 0.7222
_refine_ls_weighting_scheme sigma
_refine_ls_wR_factor_obs 0.03232
_reflns_number_total 2017
_cod_data_source_file hb7917sup1.cif
_cod_data_source_block II
_cod_original_cell_volume 1140.37(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2000004
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.395(3) 0.3900(9) 0.1268(15) 0.035(5) Uiso 1.000 4
C C2 0.317(2) 0.2852(8) 0.1695(15) 0.022(8) Uiso 1.000 4
C C3 0.4170(10) 0.1747(9) 0.1508(8) 0.022 Uiso 1.000 4
C C4 0.303(2) 0.0734(8) 0.1788(14) 0.022 Uiso 1.000 4
C C5 0.348(2) -0.0379(9) 0.1324(16) 0.035 Uiso 1.000 4
C C6 0.6080(12) 0.173(2) 0.2178(11) 0.035 Uiso 1.000 4
H H7 0.32318 0.29412 0.25575 0.028 Uiso 1.000 4
H H8 0.16642 0.27663 0.13442 0.028 Uiso 1.000 4
H H9 0.32518 0.06108 0.26513 0.028 Uiso 1.000 4
H H10 0.15106 0.09267 0.15353 0.028 Uiso 1.000 4
O O11 0.280(3) 0.4464(15) 0.0661(16) 0.035 Uiso 1.000 4
O O12 0.552(3) 0.4191(15) 0.1714(16) 0.035 Uiso 1.000 4
O O13 0.229(3) -0.0728(16) 0.0599(16) 0.035 Uiso 1.000 4
O O14 0.489(3) -0.0872(13) 0.1775(16) 0.035 Uiso 1.000 4
O O15 0.606(2) 0.188(3) 0.3132(11) 0.035 Uiso 1.000 4
O O16 0.7441(14) 0.167(2) 0.1683(15) 0.035 Uiso 1.000 4
O O17 0.4399(19) 0.1676(15) 0.0464(9) 0.035 Uiso 1.000 4
H H18 0.51790 0.14150 0.01080 0.046 Uiso 1.000 4
K K19 -0.1195(9) 0.4371(6) 0.1136(6) 0.0293(13) Uiso 0.621 4
Rb Rb20 -0.1195 0.4371 0.1136 0.0293 Uiso 0.379 4
K K21 0.9951(6) 0.1642(5) 0.3815(5) 0.0293 Uiso 0.394 4
Rb Rb22 0.9951 0.1642 0.3815 0.0293 Uiso 0.606 4
K K23 0.8366(8) -0.0671(5) 0.1150(5) 0.0293 Uiso 0.356 4
Rb Rb24 0.8366 -0.0671 0.1150 0.0293 Uiso 0.644 4
O O25 0.387(4) 0.205(3) 0.456(2) 0.122(15) Uiso 1.000 4
H H26 0.34760 0.27190 0.45840 0.159 Uiso 1.000 4
H H27 0.46070 0.20620 0.41170 0.159 Uiso 1.000 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 24
H 28
K 5.482
O 32
Rb 6.518
loop_
_diffrn_radiation_wavelength
0.70932
0.71361
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O11 1_555 1_555 1_555 114.5(5) yes
C2 C1 O12 1_555 1_555 1_555 114.7(5) yes
O11 C1 O12 1_555 1_555 1_555 129.2(5) yes
C1 C2 C3 1_555 1_555 1_555 115.05(18) yes
C2 C3 C4 1_555 1_555 1_555 109.49(17) yes
C2 C3 C6 1_555 1_555 1_555 109.51(17) yes
C4 C3 C6 1_555 1_555 1_555 109.52(17) yes
C2 C3 O17 1_555 1_555 1_555 109.43(17) yes
C4 C3 O17 1_555 1_555 1_555 109.41(17) yes
C6 C3 O17 1_555 1_555 1_555 109.47(17) yes
C3 C4 C5 1_555 1_555 1_555 115.04(18) yes
C4 C5 O13 1_555 1_555 1_555 115.1(5) yes
C4 C5 O14 1_555 1_555 1_555 115.1(5) yes
O13 C5 O14 1_555 1_555 1_555 129.4(4) yes
C3 C6 O15 1_555 1_555 1_555 115.3(5) yes
C3 C6 O16 1_555 1_555 1_555 114.9(5) yes
O15 C6 O16 1_555 1_555 1_555 129.5(5) yes
C1 O12 K19 1_555 1_555 1_655 134.2(17) yes
O12 K19 O25 1_455 1_555 4_565 107.0(8) yes
O11 Rb20 O12 3_565 1_555 1_455 89.6(5) yes
O11 Rb20 O14 3_565 1_555 2_555 155.8(6) yes
O12 Rb20 O14 1_455 1_555 2_555 84.7(6) yes
O11 Rb20 O25 3_565 1_555 4_565 72.9(7) yes
O12 Rb20 O25 1_455 1_555 4_565 107.0(8) yes
O14 Rb20 O25 2_555 1_555 4_565 131.2(7) yes
K19 Rb20 O25 3_565 1_555 4_565 65.7(7) yes
K21 Rb20 O25 2_555 1_555 4_565 122.7(6) yes
K21 Rb20 O25 4_465 1_555 4_565 46.7(6) yes
K23 Rb20 O25 2_555 1_555 4_565 136.0(7) yes
O12 Rb24 O13 2_645 1_555 3_655 147.2(5) yes
O12 Rb24 O14 2_645 1_555 1_555 81.4(6) yes
O13 Rb24 O14 3_655 1_555 1_555 103.4(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1_555 1_555 1.5099(18) yes
C1 O11 1_555 1_555 1.270(5) yes
C1 O12 1_555 1_555 1.267(5) yes
C2 C1 1_555 1_555 1.5099(18) yes
C2 C3 1_555 1_555 1.5403(18) yes
C3 C2 1_555 1_555 1.5403(18) yes
C3 C4 1_555 1_555 1.5402(18) yes
C3 C6 1_555 1_555 1.5508(18) yes
C3 O17 1_555 1_555 1.417(5) yes
C4 C3 1_555 1_555 1.5402(18) yes
C4 C5 1_555 1_555 1.5104(18) yes
C5 C4 1_555 1_555 1.5104(18) yes
C5 O13 1_555 1_555 1.270(5) yes
C5 O14 1_555 1_555 1.264(5) yes
C6 C3 1_555 1_555 1.5508(18) yes
C6 O15 1_555 1_555 1.277(5) yes
C6 O16 1_555 1_555 1.272(5) yes
O11 C1 1_555 1_555 1.270(5) yes
O11 K19 1_555 1_555 3.09(3) yes
O11 K19 1_555 3_565 2.855(17) yes
O11 K21 1_555 2_655 3.09(2) yes
O12 C1 1_555 1_555 1.267(5) yes
O12 K19 1_555 1_655 2.65(2) yes
O12 K21 1_555 2_655 2.995(19) yes
O12 K23 1_555 2_655 2.83(2) yes
O13 C5 1_555 1_555 1.270(5) yes
O13 K23 1_555 1_455 3.08(3) yes
O13 K23 1_555 3_655 2.83(2) yes
O14 C5 1_555 1_555 1.264(5) yes
O14 K19 1_555 2_545 2.81(2) yes
O14 K21 1_555 2_645 3.053(17) yes
O14 K23 1_555 1_555 2.81(2) yes
O15 C6 1_555 1_555 1.277(5) yes
O15 Rb20 1_555 2_545 3.12(3) yes
O15 K21 1_555 1_555 2.890(16) yes
O15 K23 1_555 2_655 3.06(3) yes
O16 C6 1_555 1_555 1.272(5) yes
O16 Rb22 1_555 1_555 3.145(17) yes
O16 K23 1_555 1_555 2.96(2) yes
O17 C3 1_555 1_555 1.417(5) yes
O17 K21 1_555 4_565 3.024(15) yes
O17 K23 1_555 3_655 2.981(16) yes
K19 O11 1_555 1_555 3.09(3) yes
K19 O11 1_555 3_565 2.855(17) yes
K19 O12 1_555 1_455 2.65(2) yes
K19 O14 1_555 2_555 2.81(2) yes
K19 O25 1_555 4_565 2.69(3) yes
Rb20 O11 1_555 1_555 3.09(2) yes
Rb20 O11 1_555 3_565 2.855(16) yes
Rb20 O12 1_555 1_455 2.65(2) yes
Rb20 O14 1_555 2_555 2.81(2) yes
Rb20 O15 1_555 2_555 3.12(3) yes
Rb20 O25 1_555 4_565 2.69(3) yes
K21 O11 1_555 2_645 3.09(2) yes
K21 O12 1_555 2_645 2.995(19) yes
K21 O14 1_555 2_655 3.053(17) yes
K21 O15 1_555 1_555 2.890(16) yes
K21 O17 1_555 4_666 3.024(15) yes
K21 O25 1_555 1_655 2.95(3) yes
Rb22 O11 1_555 2_645 3.092(19) yes
Rb22 O12 1_555 2_645 2.995(19) yes
Rb22 O14 1_555 2_655 3.053(16) yes
Rb22 O15 1_555 1_555 2.890(15) yes
Rb22 O16 1_555 1_555 3.145(17) yes
Rb22 O17 1_555 4_666 3.024(14) yes
Rb22 O25 1_555 1_655 2.95(3) yes
K23 O12 1_555 2_645 2.83(2) yes
K23 O13 1_555 1_655 3.08(3) yes
K23 O13 1_555 3_655 2.83(2) yes
K23 O14 1_555 1_555 2.81(2) yes
K23 O15 1_555 2_645 3.06(3) yes
K23 O16 1_555 1_555 2.96(2) yes
K23 O17 1_555 3_655 2.981(16) yes
Rb24 O12 1_555 2_645 2.83(2) yes
Rb24 O13 1_555 1_655 3.08(3) yes
Rb24 O13 1_555 3_655 2.83(2) yes
Rb24 O14 1_555 1_555 2.81(2) yes
Rb24 O15 1_555 2_645 3.06(3) yes
Rb24 O16 1_555 1_555 2.96(2) yes
Rb24 O17 1_555 3_655 2.981(15) yes
O25 K19 1_555 4_666 2.69(3) yes
O25 K21 1_555 1_455 2.95(3) yes
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
2076 0 0 0
2133 0 0 0
2177 0 0 0
2286 0 0 0
2309 0 0 0
2385 0 0 0
2497 0 0 0
2514 0 0 0
2569 0 0 0
2602 0 0 0
2693 0 0 0
2916 0 0 0
2929 0 0 0
2887 0 0 0
2837 0 0 0
2917 0 0 0
2985 0 0 0
2973 0 0 0
2987 0 0 0
2933 0 0 0
3000 0 0 0
2898 0 0 0
3048 0 0 0
2982 0 0 0
2933 0 0 0
2918 0 0 0
2924 0 0 0
2941 0 0 0
2886 0 0 0
2935 0 0 0
2821 0 0 0
2865 0 0 0
2878 0 0 0
2838 0 0 0
2895 0 0 0
2838 0 0 0
2883 0 0 0
3004 0 0 0
2843 0 0 0
2819 0 0 0
2791 0 0 0
2907 0 0 0
2870 0 0 0
2941 0 0 0
2872 0 0 0
2871 0 0 0
2854 0 0 0
2833 0 0 0
2886 0 0 0
2857 0 0 0
2994 0 0 0
2903 0 0 0
2890 0 0 0
2817 0 0 0
2785 0 0 0
2920 0 0 0
2918 0 0 0
2878 0 0 0
2919 0 0 0
2988 0 0 0
2983 0 0 0
2974 0 0 0
2906 0 0 0
2938 0 0 0
2799 0 0 0
2870 0 0 0
2898 0 0 0
2843 0 0 0
2880 0 0 0
2902 0 0 0
2870 0 0 0
2867 0 0 0
2986 0 0 0
2845 0 0 0
2901 0 0 0
2836 0 0 0
2896 0 0 0
2898 0 0 0
2962 0 0 0
2870 0 0 0
2936 0 0 0
2888 0 0 0
2911 0 0 0
2912 0 0 0
2836 0 0 0
2800 0 0 0
2918 0 0 0
2844 0 0 0
2810 0 0 0
2852 0 0 0
2792 0 0 0
2863 0 0 0
2828 0 0 0
2884 0 0 0
2885 0 0 0
2889 0 0 0
2869 0 0 0
2801 0 0 0
2804 0 0 0
2886 0 0 0
2887 0 0 0
2941 0 0 0
2956 0 0 0
2814 0 0 0
2818 0 0 0
2919 0 0 0
2792 0 0 0
2841 0 0 0
2783 0 0 0
2791 0 0 0
2765 0 0 0
3001 0 0 0
2832 0 0 0
2912 0 0 0
2900 0 0 0
2863 0 0 0
2828 0 0 0
2799 0 0 0
2945 0 0 0
2867 0 0 0
2914 0 0 0
2833 0 0 0
2866 0 0 0
2855 0 0 0
2788 0 0 0
2904 0 0 0
2821 0 0 0
2848 0 0 0
2893 0 0 0
2871 0 0 0
2951 0 0 0
2882 0 0 0
2906 0 0 0
2907 0 0 0
2941 0 0 0
2888 0 0 0
2868 0 0 0
2837 0 0 0
2834 0 0 0
2860 0 0 0
2816 0 0 0
2983 0 0 0
2818 0 0 0
2673 0 0 0
2885 0 0 0
2927 0 0 0
2877 0 0 0
2902 0 0 0
2898 0 0 0
2929 0 0 0
2816 0 0 0
2848 0 0 0
2844 0 0 0
2757 0 0 0
2818 0 0 0
2877 0 0 0
2873 0 0 0
2819 0 0 0
2849 0 0 0
2899 0 0 0
2813 0 0 0
2832 0 0 0
2846 0 0 0
2812 0 0 0
2816 0 0 0
2804 0 0 0
2857 0 0 0
2845 0 0 0
2779 0 0 0
2830 0 0 0
2828 0 0 0
2933 0 0 0
2872 0 0 0
2798 0 0 0
2953 0 0 0
2853 0 0 0
2863 0 0 0
2929 0 0 0
2821 0 0 0
2895 0 0 0
2778 0.0003599712 2858.08347 2859.07713
2963 0.0003374958 2857.72153 2858.73232
2880 0.0003472222 2857.3606 2858.38895
2815 0.0003552398 2857.0007 2858.04726
2835 0.0003527337 2856.64185 2857.70735
2900 0.0003448276 2856.28406 2857.3693
2855 0.0003502627 2855.92737 2857.03327
2864 0.000349162 2855.57179 2856.69941
2912 0.0003434066 2855.21734 2856.36794
2843 0.0003517411 2854.86404 2856.03919
2871 0.0003483107 2854.51192 2855.71368
2868 0.000348675 2854.16101 2855.39234
2869 0.0003485535 2853.81131 2855.0775
2865 0.0003490401 2853.46286 2854.77571
2863 0.000349284 2853.11569 2854.49471
2788 0.0003586801 2852.76981 2854.22912
2926 0.0003417635 2852.42527 2853.99711
2870 0.0003484321 2852.08207 2853.76276
2882 0.0003469813 2851.74025 2853.58293
2878 0.0003474635 2851.39984 2853.38401
2894 0.0003455425 2851.06087 2853.19232
2921 0.0003423485 2850.72337 2853.06127
2889 0.0003461405 2850.38736 2852.87491
2772 0.0003607504 2850.05288 2852.78489
2868 0.000348675 2849.71996 2852.65708
2926 0.0003417635 2849.38864 2852.56993
2939 0.0003402518 2849.05894 2852.56325
2962 0.0003376097 2848.73091 2852.52561
2914 0.0003431709 2848.40457 2852.5731
2871 0.0003483107 2848.07996 2852.71261
2964 0.0003373819 2847.75712 2852.90754
2866 0.0003489184 2847.43609 2853.22331
2850 0.0003508772 2847.1169 2853.72775
2865 0.0003490401 2846.7996 2854.51081
3063 0.0003264773 2846.48422 2855.76825
3022 0.0003309067 2846.17081 2857.64429
3040 0.0003289474 2845.8594 2858.66963
3018 0.0003313453 2845.55005 2855.94976
2971 0.000336587 2845.24279 2852.7417
2824 0.0003541076 2844.93766 2849.68531
2901 0.0003447087 2844.63473 2848.08049
2997 0.000333667 2844.33402 2847.31283
2852 0.0003506311 2844.0356 2846.81548
2775 0.0003603604 2843.7395 2846.42685
2829 0.0003534818 2843.44578 2846.09465
2931 0.0003411805 2843.15449 2845.79674
2693 0.0003713331 2842.86568 2845.52162
2763 0.0003619254 2842.57941 2845.26328
2887 0.0003463803 2842.29572 2845.01815
2749 0.0003637686 2842.01468 2844.78414
2791 0.0003582945 2841.73634 2844.55979
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2565 0.0003898635 2407.18422 2527.96321
2626 0.0003808073 2406.93565 2530.26001
2599 0.0003847634 2406.6868 2533.7393
2650 0.0003773585 2406.43769 2536.53229
2610 0.0003831418 2406.18831 2537.45911
2595 0.0003853565 2405.93865 2536.67125
2614 0.0003825555 2405.68873 2534.95473
2516 0.0003974563 2405.43853 2532.81813
2493 0.0004011231 2405.18806 2530.28474
2539 0.0003938558 2404.93732 2527.20359
2563 0.0003901678 2404.6863 2524.4271
2514 0.0003977725 2404.43501 2523.9023
2580 0.0003875969 2404.18345 2526.77065
2647 0.0003777862 2403.93162 2531.94809
2647 0.0003777862 2403.67951 2536.68931
2600 0.0003846154 2403.42713 2538.10481
2582 0.0003872967 2403.17447 2534.64541
2544 0.0003930818 2402.92154 2527.87183
2536 0.0003943218 2402.66834 2521.43352
2576 0.0003881988 2402.41486 2517.85969
2581 0.0003874467 2402.16111 2517.19407
2505 0.0003992016 2401.90708 2517.63647
2521 0.000396668 2401.65277 2516.8308
2474 0.0004042037 2401.39819 2513.30408
2535 0.0003944773 2401.14333 2507.98136
2366 0.0004226543 2400.8882 2502.91564
2475 0.0004040404 2400.63279 2499.40445
2526 0.0003958828 2400.3771 2498.16103
2497 0.0004004806 2400.12113 2499.58485
2537 0.0003941663 2399.86489 2503.3598
2518 0.0003971406 2399.60837 2508.02865
2587 0.0003865481 2399.35157 2511.64544
2533 0.0003947888 2399.0945 2513.01114
2517 0.0003972984 2398.83714 2511.99028
2555 0.0003913894 2398.57951 2509.53857
2553 0.000391696 2398.3216 2507.58655
2572 0.0003888025 2398.06341 2508.00494
2585 0.0003868472 2397.80494 2511.46564
2603 0.0003841721 2397.54618 2517.04986
2674 0.0003739716 2397.28715 2522.79526
2564 0.0003900156 2397.02784 2526.49733
2496 0.000400641 2396.76825 2526.71463
2562 0.0003903201 2396.50838 2524.80182
2580 0.0003875969 2396.24822 2523.31501
2543 0.0003932363 2395.98779 2522.67851
2475 0.0004040404 2395.72707 2521.01887
2442 0.0004095004 2395.46607 2516.54825
2430 0.0004115226 2395.20479 2509.66079
2517 0.0003972984 2394.94323 2501.69685
2475 0.0004040404 2394.68139 2493.94389
2489 0.0004017678 2394.41926 2487.81985
2554 0.0003915427 2394.15685 2484.56396
2529 0.0003954132 2393.89415 2484.75978
2606 0.0003837299 2393.63117 2488.44252
2537 0.0003941663 2393.36791 2495.26132
2515 0.0003976143 2393.10436 2504.09471
2520 0.0003968254 2392.84053 2513.12528
2539 0.0003938558 2392.57642 2520.95364
2471 0.0004046945 2392.31202 2527.14346
2481 0.0004030633 2392.04733 2531.44141
2572 0.0003888025 2391.78236 2533.03718
2493 0.0004011231 2391.5171 2530.36577
2614 0.0003825555 2391.25156 2522.87932
2424 0.0004125413 2390.98573 2512.29387
2423 0.0004127115 2390.71961 2500.80128
2549 0.0003923107 2390.45321 2490.35086
2484 0.0004025765 2390.18652 2482.61836
2562 0.0003903201 2389.91955 2478.85698
2464 0.0004058442 2389.65228 2479.22747
2527 0.0003957262 2389.38473 2482.0897
2511 0.0003982477 2389.11689 2484.80931
2385 0.0004192872 2388.84876 2486.20172
2499 0.0004001601 2388.58034 2486.92383
2527 0.0003957262 2388.31164 2487.72024
2527 0.0003957262 2388.04264 2488.8907
2522 0.0003965107 2387.77336 2491.31362
2492 0.0004012841 2387.50378 2496.12024
2693 0.0003713331 2387.23392 2503.21673
2557 0.0003910833 2386.96377 2510.33715
2499 0.0004001601 2386.69332 2513.97649
2573 0.0003886514 2386.42259 2512.70693
2379 0.0004203447 2386.15156 2508.17725
2494 0.0004009623 2385.88024 2502.46179
2572 0.0003888025 2385.60864 2496.05703
2485 0.0004024145 2385.33674 2488.99598
2412 0.0004145937 2385.06454 2482.49299
2530 0.0003952569 2384.79206 2477.74898
2501 0.0003998401 2384.51928 2474.59149
2482 0.0004029009 2384.24621 2471.74044
2612 0.0003828484 2383.97285 2468.39395
2407 0.0004154549 2383.6992 2465.20801
2481 0.0004030633 2383.42525 2463.43262
2571 0.0003889537 2383.151 2463.83026
2471 0.0004046945 2382.87647 2466.53145
2604 0.0003840246 2382.60164 2470.72443
2525 0.0003960396 2382.32651 2474.82342
2468 0.0004051864 2382.05109 2477.61208
2477 0.0004037142 2381.77538 2478.50253
2432 0.0004111842 2381.49936 2477.063
2557 0.0003910833 2381.22306 2473.34759
2501 0.0003998401 2380.94646 2468.57072
2556 0.0003912363 2380.66956 2464.03432
2453 0.0004076641 2380.39236 2460.34204
2490 0.0004016064 2380.11487 2458.22223
2428 0.0004118616 2379.83709 2458.42208
2536 0.0003943218 2379.559 2461.14473
2511 0.0003982477 2379.28062 2465.89063
2490 0.0004016064 2379.00194 2471.55694
2501 0.0003998401 2378.72296 2477.02252
2559 0.0003907776 2378.44369 2481.71021
2540 0.0003937008 2378.16411 2485.82162
2499 0.0004001601 2377.88424 2489.85234
2509 0.0003985652 2377.60407 2493.39142
2499 0.0004001601 2377.3236 2495.17936
2398 0.0004170142 2377.04283 2494.93145
2605 0.0003838772 2376.76176 2493.58262
2569 0.0003892565 2376.48039 2491.18686
2448 0.0004084967 2376.19872 2486.08743
2520 0.0003968254 2375.91675 2477.31832
2501 0.0003998401 2375.63447 2466.82636
2553 0.000391696 2375.3519 2457.75065
2455 0.000407332 2375.06903 2452.02813
2497 0.0004004806 2374.78585 2450.24192
2499 0.0004001601 2374.50238 2452.36844
2520 0.0003968254 2374.2186 2458.00017
2532 0.0003949447 2373.93452 2466.05894
2531 0.0003951008 2373.65013 2474.76931
2532 0.0003949447 2373.36545 2482.04504
2517 0.0003972984 2373.08046 2486.06944
2484 0.0004025765 2372.79516 2486.23019
2368 0.0004222973 2372.50957 2483.48929
2501 0.0003998401 2372.22367 2479.15642
2483 0.0004027386 2371.93746 2474.10036
2477 0.0004037142 2371.65096 2469.06983
2540 0.0003937008 2371.36414 2464.63354
2431 0.0004113534 2371.07702 2460.63046
2471 0.0004046945 2370.7896 2456.20721
2398 0.0004170142 2370.50187 2450.90817
2500 0.0004 2370.21384 2445.05409
2570 0.0003891051 2369.9255 2439.2604
2374 0.00042123 2369.63685 2434.38093
2473 0.0004043672 2369.3479 2431.279
2348 0.0004258944 2369.05864 2430.40512
2449 0.0004083299 2368.76907 2431.64149
2469 0.0004050223 2368.4792 2434.23593
2402 0.0004163197 2368.18902 2436.91662
2507 0.0003988831 2367.89853 2438.28554
2437 0.0004103406 2367.60774 2437.4279
2455 0.000407332 2367.31663 2434.70047
2463 0.0004060089 2367.02522 2431.54798
2390 0.00041841 2366.7335 2429.24034
2451 0.0004079967 2366.44147 2428.29591
2504 0.000399361 2366.14913 2428.79102
2469 0.0004050223 2365.85648 2430.87242
2470 0.0004048583 2365.56352 2434.73466
2490 0.0004016064 2365.27025 2440.09579
2437 0.0004103406 2364.97667 2445.92067
2427 0.0004120313 2364.68278 2450.57701
2426 0.0004122012 2364.38858 2452.30398
2451 0.0004079967 2364.09406 2450.67851
2520 0.0003968254 2363.79924 2446.71706
2521 0.000396668 2363.50411 2441.63987
2441 0.0004096682 2363.20866 2436.68012
2489 0.0004017678 2362.9129 2432.55046
2482 0.0004029009 2362.61683 2429.16576
2456 0.0004071661 2362.32045 2426.1237
2510 0.0003984064 2362.02375 2423.25871
2397 0.0004171882 2361.72674 2420.92347
2463 0.0004060089 2361.42942 2419.56347
2414 0.0004142502 2361.13178 2419.21967
2430 0.0004115226 2360.83383 2419.38196
2416 0.0004139073 2360.53556 2419.54833
2486 0.0004022526 2360.23698 2419.7862
2498 0.0004003203 2359.93809 2420.23906
2420 0.0004132231 2359.63888 2420.91123
2454 0.000407498 2359.33936 2421.86136
2345 0.0004264392 2359.03952 2422.82802
2412 0.0004145937 2358.73936 2423.19695
2374 0.00042123 2358.43889 2422.87292
2405 0.0004158004 2358.1381 2422.29569
2455 0.000407332 2357.837 2421.93032
2311 0.0004327131 2357.53558 2421.76837
2339 0.0004275331 2357.23384 2421.10831
2455 0.000407332 2356.93178 2419.70618
2445 0.000408998 2356.62941 2417.93437
2493 0.0004011231 2356.32672 2415.86562
2403 0.0004161465 2356.02371 2413.76409
2373 0.0004214075 2355.72039 2412.23621
2387 0.0004189359 2355.41674 2411.35888
2422 0.0004128819 2355.11278 2410.45816
2335 0.0004282655 2354.80849 2408.94777
2451 0.0004079967 2354.50389 2407.05217
2324 0.0004302926 2354.19897 2405.25929
2398 0.0004170142 2353.89373 2403.90517
2452 0.0004078303 2353.58817 2403.20487
2404 0.0004159734 2353.28228 2403.20619
2400 0.0004166667 2352.97608 2403.75748
2325 0.0004301075 2352.66956 2404.57465
2422 0.0004128819 2352.36271 2405.55451
2398 0.0004170142 2352.05555 2406.8543
2402 0.0004163197 2351.74806 2408.38051
2362 0.00042337 2351.44025 2409.82731
2493 0.0004011231 2351.13211 2411.41462
2427 0.0004120313 2350.82366 2413.52754
2411 0.0004147657 2350.51488 2415.9449
2477 0.0004037142 2350.20578 2418.38764
2425 0.0004123711 2349.89636 2421.24558
2404 0.0004159734 2349.58661 2424.97242
2421 0.0004130525 2349.27654 2429.05269
2421 0.0004130525 2348.96615 2432.34526
2428 0.0004118616 2348.65543 2434.00253
2418 0.0004135649 2348.34438 2433.4838
2522 0.0003965107 2348.03302 2431.06376
2435 0.0004106776 2347.72132 2427.83996
2499 0.0004001601 2347.4093 2424.84585
2497 0.0004004806 2347.09696 2422.16712
2376 0.0004208754 2346.78429 2419.48814
2425 0.0004123711 2346.47129 2416.98062
2443 0.0004093328 2346.15797 2414.69616
2410 0.0004149378 2345.84432 2412.33828
2375 0.0004210526 2345.53035 2409.98474
2426 0.0004122012 2345.21605 2408.04506
2370 0.0004219409 2344.90142 2406.71376
2456 0.0004071661 2344.58646 2405.8758
2385 0.0004192872 2344.27117 2405.37841
2438 0.0004101723 2343.95556 2405.39575
2459 0.0004066694 2343.63962 2406.14411
2423 0.0004127115 2343.32335 2407.34225
2427 0.0004120313 2343.00675 2408.45252
2428 0.0004118616 2342.68982 2409.03899
2400 0.0004166667 2342.37256 2408.63597
2459 0.0004066694 2342.05497 2407.00929
2411 0.0004147657 2341.73705 2404.30637
2458 0.0004068348 2341.41881 2400.94447
2510 0.0003984064 2341.10023 2397.40604
2448 0.0004084967 2340.78132 2394.15842
2376 0.0004208754 2340.46208 2391.74588
2355 0.0004246285 2340.14251 2390.42885
2456 0.0004071661 2339.8226 2390.19154
2372 0.0004215852 2339.50237 2391.14502
2414 0.0004142502 2339.1818 2393.47862
2475 0.0004040404 2338.8609 2397.09209
2373 0.0004214075 2338.53967 2401.39313
2437 0.0004103406 2338.21811 2405.23291
2412 0.0004145937 2337.89621 2407.20003
2506 0.0003990423 2337.57398 2406.49488
2405 0.0004158004 2337.25142 2403.58931
2435 0.0004106776 2336.92852 2399.77107
2425 0.0004123711 2336.60529 2396.25341
2349 0.0004257131 2336.28172 2393.70299
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
0 1 1 102.4407 7.3342 -180.0 8.78528 1.22
1 0 -1 12070.9039 11527.6114 180.0 6.78001 30.27
0 0 2 5.9385 10.6687 0.0 6.54765 0.02
1 1 0 25.6630 27.0642 0.0 6.20076 0.13
1 0 1 206.0056 216.8644 0.0 6.01115 0.49
0 2 0 4442.4698 4454.0135 0.0 5.92342 12.92
1 1 -1 457.8012 472.3944 -180.0 5.88447 1.95
0 1 2 1825.2631 1844.2059 0.0 5.73063 8.76
0 2 1 502.0339 469.3071 0.0 5.39697 2.36
1 1 1 40.2227 28.7180 0.0 5.36056 0.16
1 1 -2 86.3977 38.3272 0.0 4.79944 0.24
1 2 0 2080.4621 2053.6542 -180.0 4.59394 6.38
1 2 -1 1859.3560 1869.4203 0.0 4.46079 5.22
0 2 2 650.5108 698.1719 0.0 4.39264 1.93
1 1 2 279.2876 275.9030 0.0 4.25418 0.73
1 2 1 10385.2443 10037.1480 0.0 4.21917 27.55
0 1 3 24.0633 16.3212 -180.0 4.09591 0.06
1 0 -3 3033.3227 2610.2948 0.0 4.00051 2.91
1 2 -2 21587.7027 21578.4355 -180.0 3.92872 45.55
1 1 -3 5782.8485 5598.0863 0.0 3.79024 10.35
0 3 1 3096.6561 3091.1076 0.0 3.78078 7.22
2 0 0 1459.6361 1538.6361 0.0 3.63860 1.11
1 2 2 11019.0551 11330.3675 0.0 3.61244 21.68
1 0 3 9808.8488 9862.8680 0.0 3.53010 8.88
0 2 3 5630.3120 5642.4253 0.0 3.51401 10.33
2 1 -1 8096.7320 8050.2299 -180.0 3.48012 11.23
2 1 0 1078.8510 1067.9931 0.0 3.47824 1.56
1 3 0 973.5494 948.7040 180.0 3.47085 1.80
1 3 -1 44.1359 44.7045 180.0 3.41234 0.08
2 0 -2 52736.7829 52027.6818 180.0 3.39001 33.05
1 1 3 137.1183 133.8813 180.0 3.38310 0.23
0 3 2 14.1330 13.7785 0.0 3.38155 0.03
1 2 -3 10420.9124 10568.1762 180.0 3.31525 15.35
1 3 1 1430.4857 1442.6515 -180.0 3.30047 2.42
0 0 4 99887.8446 97851.3996 180.0 3.27382 74.79
2 1 -2 399.3165 416.8518 180.0 3.25919 0.48
2 1 1 3482.4102 3710.2606 -180.0 3.25456 4.67
0 1 4 2795.8365 2710.1897 0.0 3.15555 3.94
1 3 -2 311.8380 299.3554 0.0 3.15575 0.46
2 2 -1 1944.3533 2023.4563 -180.0 3.10171 2.34
2 2 0 8243.0156 8566.2721 180.0 3.10038 10.18
1 1 -4 4626.4773 4338.5103 -180.0 3.05042 5.45
1 2 3 465.2300 421.6040 0.0 3.03243 0.64
2 0 2 39697.0710 36913.5251 0.0 3.00558 23.74
1 3 2 423.5507 396.5255 -180.0 2.98467 0.58
0 4 0 10805.1766 10621.1227 -180.0 2.96171 7.80
2 2 -2 25195.2107 25157.7883 180.0 2.94224 26.79
2 2 1 17839.2498 17795.3727 -180.0 2.93883 20.59
0 3 3 3852.0781 3867.1877 180.0 2.92843 5.07
2 1 -3 4857.7670 4842.1787 0.0 2.91883 4.73
2 1 2 15539.8659 15419.6823 0.0 2.91328 17.71
0 4 1 73350.2306 72369.6172 0.0 2.88875 100.00
0 2 4 8904.7826 8644.9037 180.0 2.86531 10.63
1 3 -3 68.2700 39.7560 0.0 2.81038 0.08
1 2 -4 42.8167 28.9171 180.0 2.78592 0.04
1 1 4 1023.0352 933.1507 -180.0 2.76130 1.14
1 4 0 16029.9299 15567.4647 180.0 2.74322 18.99
1 4 -1 8149.2917 8226.5560 0.0 2.71406 9.34
0 4 2 78.6505 79.6783 0.0 2.69849 0.09
2 2 -3 33961.8630 33589.4481 0.0 2.68460 29.88
2 2 2 3523.1433 3458.7198 0.0 2.68028 3.51
2 3 -1 449.4051 438.0549 0.0 2.67673 0.43
2 3 0 145.5050 141.5966 -180.0 2.67588 0.14
1 4 1 1486.5949 1312.3617 0.0 2.65674 1.66
1 3 3 8.2255 6.3452 -180.0 2.63183 0.01
2 0 -4 3722.5597 2874.8607 -180.0 2.62477 1.46
1 0 -5 3492.1950 3380.8890 0.0 2.58315 1.48
1 4 -2 6244.3426 6085.8568 0.0 2.57949 6.33
2 3 -2 1637.2589 1643.1522 0.0 2.57221 1.44
2 3 1 4879.4724 4875.8456 0.0 2.56993 4.54
2 1 -4 681.5516 660.1312 0.0 2.56262 0.52
1 2 4 21022.8690 20208.0175 0.0 2.56051 20.51
0 1 5 2039.6116 1947.3498 0.0 2.55731 1.88
2 1 3 6355.8338 6061.5652 0.0 2.55737 5.81
1 1 -5 1778.1204 1572.5177 180.0 2.52385 1.45
0 3 4 0.3659 0.3243 180.0 2.52034 0.00
1 4 2 2301.2304 2522.2582 0.0 2.48351 2.24
1 3 -4 6214.8208 6519.2892 0.0 2.46580 5.28
0 4 3 56056.0592 56491.5234 0.0 2.45083 52.64
3 0 -1 51056.2308 51538.5776 180.0 2.44779 16.99
2 2 -4 10.3851 9.8475 -180.0 2.39972 0.01
3 1 -1 6724.4749 6450.7384 0.0 2.39716 4.38
0 2 5 440.6146 420.1083 -180.0 2.39536 0.36
2 2 3 4382.5274 4201.3383 -180.0 2.39541 3.59
2 3 -3 184.6512 177.1092 -180.0 2.39471 0.14
2 3 2 1696.5568 1614.9468 180.0 2.39165 1.40
1 4 -3 1657.7360 1538.3391 180.0 2.38037 1.39
3 1 0 0.2914 0.2645 180.0 2.37643 0.00
1 2 -5 4404.5548 3950.0510 180.0 2.36780 3.27
1 0 5 17046.6067 15608.1709 180.0 2.36051 6.88
3 1 -2 2916.3175 2669.0287 0.0 2.33995 1.78
0 5 1 2111.7000 1915.9205 180.0 2.33151 1.87
3 0 1 11520.4315 10789.6646 -180.0 2.32709 3.76
1 1 5 3861.1339 3711.9955 0.0 2.31500 3.01
1 3 4 16031.7077 15910.3896 0.0 2.30539 12.91
2 4 -1 27191.3513 26994.2204 180.0 2.29751 20.44
2 4 0 4392.7319 4364.5673 -180.0 2.29697 3.35
3 1 1 10036.2193 10328.8981 180.0 2.28346 6.39
2 0 4 741.9062 748.2726 180.0 2.27911 0.27
1 4 3 1863.1154 1902.3781 -180.0 2.26893 1.50
3 2 -1 3540.8093 3686.9242 180.0 2.26225 2.15
3 0 -3 5323.9805 5569.9988 0.0 2.26000 1.49
1 5 0 310.9408 330.4151 -180.0 2.25296 0.25
3 2 0 5351.5809 6011.5964 -180.0 2.24479 3.29
2 1 -5 6362.7831 7123.7017 0.0 2.24260 3.79
2 1 4 1280.4153 1449.2396 180.0 2.23807 0.92
1 5 -1 897.0372 1014.7307 180.0 2.23672 0.71
2 4 -2 162.4757 180.8763 0.0 2.23040 0.11
2 4 1 3265.7518 3593.9911 -180.0 2.22891 2.37
0 5 2 1389.7391 1521.7274 -180.0 2.22798 1.11
3 1 -3 5351.6072 5862.1673 0.0 2.21997 2.93
3 2 -2 260.9247 279.2024 180.0 2.21398 0.15
1 5 1 123.4610 126.4420 0.0 2.20431 0.10
0 4 4 3785.7121 3714.0503 0.0 2.19632 2.79
1 2 5 18323.3391 17922.6997 180.0 2.19280 12.98
2 3 -4 776.7572 790.0376 0.0 2.18594 0.48
0 0 6 131.2462 135.7833 180.0 2.18255 0.04
0 3 5 4846.1673 5014.0777 180.0 2.18264 3.39
2 3 3 7878.9240 8179.7974 -180.0 2.18268 5.48
3 2 1 204.9701 229.1605 0.0 2.16594 0.12
1 3 -5 608.0973 671.3452 0.0 2.16173 0.39
1 4 -4 6121.1982 6808.0681 0.0 2.15994 4.14
1 5 -2 4.6706 5.2002 180.0 2.15959 0.00
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