#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:02:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1173 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000043.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_2000043
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
 Sodium dirubidium citrate, NaRb2C6H5O7, and sodium dirubidium citrate
 dihydrate, NaRb2C6H5O7(H2O)2
;
_journal_coeditor_code           VN2141
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              432
_journal_page_last               437
_journal_paper_doi               10.1107/S2056989019003190
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Na Rb2 (C6 H5 O7)]'
_chemical_formula_moiety         C6H5NaO7Rb2
_chemical_formula_structural     NaRb2C6H5O7
_chemical_formula_sum            'C6 H5 Na O7 Rb2'
_chemical_formula_weight         383.02
_chemical_name_common            'sodium dirubidium citrate'
_chemical_name_systematic
;
Poly[μ-citrato-dirubidium(I)sodium(I)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                83.456(4)
_cell_angle_beta                 89.243(5)
_cell_angle_gamma                84.488(4)
_cell_formula_units_Z            2
_cell_length_a                   5.5917(4)
_cell_length_b                   7.8862(5)
_cell_length_c                   11.6133(6)
_cell_measurement_temperature    300
_cell_volume                     506.42(6)
_computing_data_collection
;
Diffrac.Measurement (Bruker, 2009)
;
_computing_data_reduction
;
PowDLL (Kourkoumelis, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008), DIAMOND (Crystal Impact,
2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed Xray tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    2.512
_pd_block_id                     2018-12-26T11:17|KADU1685|James_A._Kaduk|iitd26
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'pale yellow'
_pd_instr_dist_spec/anal         141.5
_pd_instr_dist_src/spec          141.5
_pd_instr_location               'lab 051, Pritzker Science Center, IIT'
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        100.0036
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        4701
_pd_meas_scan_method             step
_pd_phase_name                   'Na Rb2 C6 H5 O7'
_pd_prep_temperature             450
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        100.00661
_pd_proc_2theta_range_min        5.0008
_pd_proc_info_datetime           2018-12-26T11:17:07
_pd_proc_info_excluded_regions
;
The region from 5-15 degrees was excluded to minimize the effects of beam
 spillover and surface roughness.
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    1719.95     2:   -345.196     3:    91.9837
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  27 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
#1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    5.109
#4(GP)   =    0.000 #5(LX)   =    6.277 #6(ptec) =     0.00
#7(trns) =     1.30 #8(shft) =  -2.9593 #9(sfec) =     0.00
#10(S/L) =   0.0005 #11(H/L) =   0.0097 #12(eta) =   0.9000
Peak tails are ignored  where the intensity is below 0.0100 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0225
_pd_proc_ls_prof_wR_expected     0.0221
_pd_proc_ls_prof_wR_factor       0.0289
_pd_proc_number_of_points        4701
_pd_spec_mounting                'standard PMMA holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_number_total             2061
_cod_data_source_file            vn2141sup1.cif
_cod_data_source_block           KADU1685_publ
_cod_original_cell_volume        506.42(8)
_cod_database_code               2000043
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.124(2) -0.2349(14) 0.1360(11) 0.010(3) Uiso 1.0 2
C C2 0.250(3) -0.0724(15) 0.1222(10) 0.023(7) Uiso 1.0 2
C C3 0.1816(19) 0.0398(11) 0.2201(7) 0.023(7) Uiso 1.0 2
C C4 0.319(3) 0.2010(14) 0.2001(10) 0.023(7) Uiso 1.0 2
C C5 0.286(2) 0.3027(17) 0.3028(11) 0.010(3) Uiso 1.0 2
C C6 0.251(2) -0.0599(17) 0.3397(9) 0.010(3) Uiso 1.0 2
H H7 0.20437 -0.00565 0.04596 0.030(9) Uiso 1.0 2
H H8 0.42788 -0.10242 0.12401 0.030(9) Uiso 1.0 2
H H9 0.25594 0.27385 0.12877 0.030(9) Uiso 1.0 2
H H10 0.49370 0.16615 0.18985 0.030(9) Uiso 1.0 2
O O11 -0.099(2) -0.228(2) 0.1578(14) 0.010(3) Uiso 1.0 2
O O12 0.225(3) -0.3679(14) 0.0961(14) 0.010(3) Uiso 1.0 2
O O13 0.465(3) 0.366(2) 0.3415(15) 0.010(3) Uiso 1.0 2
O O14 0.075(3) 0.351(2) 0.3358(13) 0.010(3) Uiso 1.0 2
O O15 0.088(3) -0.118(2) 0.4057(11) 0.010(3) Uiso 1.0 2
O O16 0.457(3) -0.051(2) 0.3819(13) 0.010(3) Uiso 1.0 2
O O17 -0.070(2) 0.0903(16) 0.2172(12) 0.010(3) Uiso 1.0 2
H H18 -0.12093 -0.00352 0.20357 0.013(4) Uiso 1.0 2
Na Na19 -0.247(3) 0.1397(17) 0.4081(11) 0.010(5) Uiso 1.0 2
Rb Rb20 0.7394(9) 0.4509(7) 0.1312(3) 0.0224(13) Uiso 1.0 2
Rb Rb21 -0.2414(10) -0.3662(5) 0.4096(3) 0.0224(13) Uiso 1.0 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 12.0 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560
0.000 0.000 International_Tables_Vol_C
H 10.0 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304
0.000 0.000 International_Tables_Vol_C
O 14.0 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080
0.000 0.000 International_Tables_Vol_C
Na 2.0 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600
0.000 0.000 International_Tables_Vol_C
Rb 4.0 17.1784 1.78880 9.64350 17.3151 5.13990 0.27480 1.52920 164.934 3.48730
0.000 0.000 International_Tables_Vol_C
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.540593
CuK\a~2~ 1.544451
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_555 119.8(5) n
C2 C1 O12 1_555 . 1_555 119.0(4) n
O11 C1 O12 1_555 . 1_555 118.7(3) n
O11 C1 Rb20 1_555 . 1_445 51.1(6) n
O12 C1 Rb20 1_555 . 1_445 67.9(5) n
C1 C2 C3 1_555 . 1_555 111.6(4) n
C2 C3 C4 1_555 . 1_555 108.2(3) n
C2 C3 C6 1_555 . 1_555 110.4(4) n
C2 C3 O17 1_555 . 1_555 109.9(4) n
C4 C3 C6 1_555 . 1_555 109.6(3) n
C4 C3 O17 1_555 . 1_555 109.1(4) n
C6 C3 O17 1_555 . 1_555 109.7(3) n
C3 C4 C5 1_555 . 1_555 110.2(4) n
C4 C5 O13 1_555 . 1_555 119.4(4) n
C4 C5 O14 1_555 . 1_555 119.7(3) n
O13 C5 O14 1_555 . 1_555 119.6(5) n
O13 C5 Rb20 1_555 . 1_555 56.5(8) n
O13 C5 Rb21 1_555 . -1_556 65.7(8) n
O14 C5 Rb20 1_555 . 1_555 140.2(13) n
O14 C5 Rb21 1_555 . -1_556 65.4(8) n
C1 O11 Rb20 1_555 . 1_445 108.4(7) n
C1 O11 Rb21 1_555 . 1_555 116.0(11) n
Rb20 O11 Rb21 1_445 . 1_555 76.6(4) n
C1 O12 Rb20 1_555 . 1_445 90.4(5) n
C1 O12 Rb20 1_555 . 1_545 130.7(9) n
C1 O12 Rb20 1_555 . -1_655 130.3(12) n
Rb20 O12 Rb20 1_445 . 1_545 125.7(4) n
Rb20 O12 Rb20 1_445 . -1_655 90.3(4) n
Rb20 O12 Rb20 1_545 . -1_655 86.5(4) n
C5 O13 Na19 1_555 . 1_655 108.6(13) n
C5 O13 Rb20 1_555 . 1_555 102.2(10) n
C5 O13 Rb21 1_555 . 1_665 158.1(13) n
C5 O13 Rb21 1_555 . -1_556 92.7(9) n
Na19 O13 Rb20 1_655 . 1_555 92.1(7) n
Na19 O13 Rb21 1_655 . 1_665 93.3(5) n
Na19 O13 Rb21 1_655 . -1_556 90.8(7) n
Rb20 O13 Rb21 1_555 . 1_665 77.6(4) n
Rb20 O13 Rb21 1_555 . -1_556 163.0(4) n
Rb21 O13 Rb21 1_665 . -1_556 85.5(4) n
C5 O14 Na19 1_555 . 1_555 123.9(14) n
C5 O14 Rb20 1_555 . 1_455 111.3(9) n
C5 O14 Rb21 1_555 . 1_565 145.9(12) n
C5 O14 Rb21 1_555 . -1_556 92.9(8) n
Na19 O14 Rb20 1_555 . 1_455 84.2(5) n
Na19 O14 Rb21 1_555 . 1_565 89.2(5) n
Na19 O14 Rb21 1_555 . -1_556 91.2(6) n
Rb20 O14 Rb21 1_455 . 1_565 76.8(4) n
Rb20 O14 Rb21 1_455 . -1_556 153.5(5) n
Rb21 O14 Rb21 1_565 . -1_556 77.1(3) n
C6 O15 Na19 1_555 . 1_555 105.0(9) n
C6 O15 Na19 1_555 . -1_556 104.8(10) n
C6 O15 Rb21 1_555 . 1_555 138.4(12) n
Na19 O15 Na19 1_555 . -1_556 102.3(8) n
Na19 O15 Rb21 1_555 . 1_555 94.2(6) n
Na19 O15 Rb21 -1_556 . 1_555 106.6(5) n
C6 O16 Na19 1_555 . 1_655 143.9(11) n
C6 O16 Na19 1_555 . -1_556 85.3(8) n
C6 O16 Rb21 1_555 . 1_655 115.0(12) n
Na19 O16 Na19 1_655 . -1_556 108.7(7) n
Na19 O16 Rb21 1_655 . 1_655 98.5(6) n
Na19 O16 Rb21 -1_556 . 1_655 89.6(5) n
C3 O17 Na19 1_555 . 1_555 114.2(7) n
C3 O17 Rb20 1_555 . 1_455 121.1(6) n
Na19 O17 Rb20 1_555 . 1_455 87.7(5) n
O13 Na19 O14 1_455 . 1_555 85.8(5) n
O13 Na19 O15 1_455 . 1_555 160.3(8) n
O13 Na19 O15 1_455 . -1_556 121.1(8) n
O13 Na19 O16 1_455 . 1_455 87.2(8) n
O13 Na19 O16 1_455 . -1_556 97.3(8) n
O13 Na19 O17 1_455 . 1_555 97.2(7) n
O14 Na19 O15 1_555 . 1_555 89.0(8) n
O14 Na19 O15 1_555 . -1_556 89.2(7) n
O14 Na19 O16 1_555 . 1_455 154.3(7) n
O14 Na19 O16 1_555 . -1_556 134.2(7) n
O14 Na19 O17 1_555 . 1_555 66.1(6) n
O15 Na19 O15 1_555 . -1_556 77.7(8) n
O15 Na19 O16 1_555 . 1_455 89.3(6) n
O15 Na19 O16 1_555 . -1_556 99.9(6) n
O15 Na19 O17 1_555 . 1_555 63.5(5) n
O15 Na19 O16 -1_556 . 1_455 115.4(7) n
O15 Na19 O16 -1_556 . -1_556 50.3(3) n
O15 Na19 O17 -1_556 . 1_555 133.2(9) n
O16 Na19 O16 1_455 . -1_556 71.3(7) n
O16 Na19 O17 1_455 . 1_555 90.3(7) n
O16 Na19 O17 -1_556 . 1_555 155.9(7) n
O11 Rb20 O12 1_665 . 1_565 88.4(4) n
O11 Rb20 O12 1_665 . 1_665 42.1(2) n
O11 Rb20 O12 1_665 . -1_655 113.3(4) n
O11 Rb20 O13 1_665 . 1_555 104.5(4) n
O11 Rb20 O14 1_665 . 1_655 79.8(5) n
O11 Rb20 O17 1_665 . 1_655 132.4(4) n
O12 Rb20 O12 1_565 . 1_665 125.7(4) n
O12 Rb20 O12 1_565 . -1_655 93.5(4) n
O12 Rb20 O13 1_565 . 1_555 72.1(5) n
O12 Rb20 O14 1_565 . 1_655 135.5(4) n
O12 Rb20 O17 1_565 . 1_655 133.1(4) n
O12 Rb20 O12 1_665 . -1_655 89.7(4) n
O12 Rb20 O13 1_665 . 1_555 130.1(4) n
O12 Rb20 O14 1_665 . 1_655 68.4(5) n
O12 Rb20 O17 1_665 . 1_655 101.1(4) n
O12 Rb20 O13 -1_655 . 1_555 139.1(4) n
O12 Rb20 O14 -1_655 . 1_655 130.6(5) n
O12 Rb20 O17 -1_655 . 1_655 89.5(4) n
O13 Rb20 O14 1_555 . 1_655 69.8(3) n
O13 Rb20 O17 1_555 . 1_655 75.4(5) n
O14 Rb20 O17 1_655 . 1_655 55.0(4) n
O11 Rb21 O13 1_555 . 1_445 96.0(5) n
O11 Rb21 O13 1_555 . -1_556 158.9(5) n
O11 Rb21 O14 1_555 . 1_545 77.0(5) n
O11 Rb21 O14 1_555 . -1_556 138.7(4) n
O11 Rb21 O15 1_555 . 1_555 67.5(3) n
O11 Rb21 O16 1_555 . 1_455 80.2(5) n
O13 Rb21 O13 1_445 . -1_556 94.5(4) n
O13 Rb21 O14 1_445 . 1_545 70.6(3) n
O13 Rb21 O14 1_445 . -1_556 123.3(6) n
O13 Rb21 O15 1_445 . 1_555 162.7(5) n
O13 Rb21 O16 1_445 . 1_455 106.4(5) n
O13 Rb21 O14 -1_556 . 1_545 123.9(6) n
O13 Rb21 O14 -1_556 . -1_556 41.01(19) n
O13 Rb21 O15 -1_556 . 1_555 102.7(3) n
O13 Rb21 O16 -1_556 . 1_455 79.4(5) n
O14 Rb21 O14 1_545 . -1_556 102.9(3) n
O14 Rb21 O15 1_545 . 1_555 99.4(5) n
O14 Rb21 O16 1_545 . 1_455 156.4(4) n
O14 Rb21 O15 -1_556 . 1_555 71.9(4) n
O14 Rb21 O16 -1_556 . 1_455 98.0(4) n
O15 Rb21 O16 1_555 . 1_455 76.9(3) n
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 1.5108(13) n
C1 O11 . 1_555 1.269(4) n
C1 O12 . 1_555 1.273(4) n
C2 C1 . 1_555 1.5108(13) n
C2 C3 . 1_555 1.5411(13) n
C3 C2 . 1_555 1.5411(13) n
C3 C4 . 1_555 1.5405(13) n
C3 C6 . 1_555 1.5507(13) n
C3 O17 . 1_555 1.423(4) n
C4 C3 . 1_555 1.5405(13) n
C4 C5 . 1_555 1.5100(13) n
C5 C4 . 1_555 1.5100(13) n
C5 O13 . 1_555 1.270(4) n
C5 O14 . 1_555 1.269(4) n
C6 C3 . 1_555 1.5507(13) n
C6 O15 . 1_555 1.269(4) n
C6 O16 . 1_555 1.270(4) n
O11 C1 . 1_555 1.269(4) n
O11 Rb20 . 1_445 2.823(13) n
O11 Rb21 . 1_555 3.124(16) n
O12 C1 . 1_555 1.273(4) n
O12 Rb20 . 1_445 3.187(16) n
O12 Rb20 . 1_545 3.098(16) n
O12 Rb20 . -1_655 2.791(15) n
O13 C5 . 1_555 1.270(4) n
O13 Na19 . 1_655 2.35(2) n
O13 Rb20 . 1_555 2.914(19) n
O13 Rb21 . 1_665 2.978(12) n
O13 Rb21 . -1_556 3.135(19) n
O14 C5 . 1_555 1.269(4) n
O14 Na19 . 1_555 2.637(19) n
O14 Rb20 . 1_455 3.034(19) n
O14 Rb21 . 1_565 2.912(14) n
O14 Rb21 . -1_556 3.130(17) n
O15 C6 . 1_555 1.269(4) n
O15 Na19 . 1_555 2.63(2) n
O15 Na19 . -1_556 2.33(2) n
O15 Rb21 . 1_555 2.810(17) n
O16 C6 . 1_555 1.270(4) n
O16 Na19 . 1_655 2.38(2) n
O16 Na19 . -1_556 2.74(2) n
O16 Rb21 . 1_655 2.858(16) n
O17 C3 . 1_555 1.423(4) n
O17 Na19 . 1_555 2.473(18) n
O17 Rb20 . 1_455 3.003(13) n
Na19 O13 . 1_455 2.35(2) n
Na19 O14 . 1_555 2.637(19) n
Na19 O15 . 1_555 2.63(2) n
Na19 O15 . -1_556 2.33(2) n
Na19 O16 . 1_455 2.38(2) n
Na19 O16 . -1_556 2.74(2) n
Na19 O17 . 1_555 2.473(18) n
Rb20 O11 . 1_665 2.823(13) n
Rb20 O12 . 1_565 3.098(16) n
Rb20 O12 . 1_665 3.187(16) n
Rb20 O12 . -1_655 2.791(15) n
Rb20 O13 . 1_555 2.914(19) n
Rb20 O14 . 1_655 3.034(19) n
Rb20 O17 . 1_655 3.003(13) n
Rb21 O11 . 1_555 3.124(16) n
Rb21 O13 . 1_445 2.978(12) n
Rb21 O13 . -1_556 3.135(19) n
Rb21 O14 . 1_545 2.912(14) n
Rb21 O14 . -1_556 3.130(17) n
Rb21 O15 . 1_555 2.810(17) n
Rb21 O16 . 1_455 2.858(16) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
. . . 8927.0
. . . 8629.0
. . . 8300.0
. . . 7822.0
. . . 7790.0
. . . 7723.0
. . . 7356.0
. . . 7213.0
. . . 7161.0
. . . 6969.0
. . . 7079.0
. . . 6426.0
. . . 6366.0
. . . 6136.0
. . . 6177.0
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. . . 1530.0
