#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:01:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1169 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000036.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_2000036
loop_
_publ_author_name
'Rammohan, Alagappa'
'Kaduk, James A.'
_publ_section_title
;
 Sodium dipotassium citrate, NaK2C6H5O7
;
_journal_coeditor_code           CV5503
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              403
_journal_page_last               406
_journal_paper_doi               10.1107/S2056989016002966
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na +, 2K +, C6 H5 O7 3-'
_chemical_formula_moiety         'Na +, 2(K +), C6 H5 O7 3-'
_chemical_formula_sum            'C6 H5 K2 Na O7'
_chemical_formula_weight         290.29
_chemical_name_common            'sodium dipotassium citrate'
_chemical_name_systematic
;
Sodium dipotassium citrate
;
_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                83.4276(17)
_cell_angle_beta                 88.991(2)
_cell_angle_gamma                84.3488(16)
_cell_formula_units_Z            2
_cell_length_a                   5.51284(12)
_cell_length_b                   7.62583(13)
_cell_length_c                   11.37121(14)
_cell_measurement_temperature    300
_cell_volume                     472.586(14)
_computing_data_collection
;
DIFFRAC (Bruker, 2009)
;
_computing_data_reduction
;
PowDLL (Kourkoumelis, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004) and
EXPGUI (Toby, 2001)
;
_computing_structure_solution
;
FOX (Favre-Nicolin & Černý, 2002)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_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    2.040
_pd_block_id                     2014-04-19T10:36|RAMM090|James_A._Kaduk|D2
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_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 K2 (C6 H5 O7)'
_pd_prep_pressure                101
_pd_prep_temperature             393
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        99.9136
_pd_proc_2theta_range_min        4.9078
_pd_proc_info_datetime           2014-04-19T10:36:01
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1257.26     2:   -666.506     3:    46.8166     4:    212.247
      5:   -159.806     6:    45.8742
;
_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)   =    2.580 #2(GV)   =    0.000 #3(GW)   =    1.999
#4(GP)   =    0.000 #5(LX)   =    2.886 #6(ptec) =     0.00
#7(trns) =     4.34 #8(shft) =   1.7006 #9(sfec) =     0.00
#10(S/L) =   0.0168 #11(H/L) =   0.0200 #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        0.0299
_pd_proc_ls_prof_wR_expected     0.0229
_pd_proc_ls_prof_wR_factor       0.0390
_pd_proc_number_of_points        4701
_pd_spec_mounting                'standard holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24
_pd_spec_size_equat              24
_pd_spec_size_thick              3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.02
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1946
_cod_data_source_file            cv5503sup1.cif
_cod_data_source_block           RAMM090_publ
_cod_original_cell_volume        472.586(11)
_cod_database_code               2000036
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 0.2359(10) 0.6795(12) 0.6968(6) 0.0152(11) Uiso 1.0 2
C C2 0.2042(13) 0.7850(8) 0.8016(5) 0.011(2) Uiso 1.0 2
C C3 0.3308(9) 0.9576(6) 0.7836(4) 0.011(2) Uiso 1.0 2
C C4 0.2348(14) 1.0793(9) 0.8767(7) 0.011(2) Uiso 1.0 2
C C5 0.3654(11) 1.2454(8) 0.8714(9) 0.0152(11) Uiso 1.0 2
C C6 0.2669(10) 1.0520(11) 0.6588(5) 0.0152(11) Uiso 1.0 2
H H7 0.28281 0.69951 0.88349 0.015(3) Uiso 1.0 2
H H8 0.00182 0.82253 0.81715 0.015(3) Uiso 1.0 2
H H9 0.25920 1.00290 0.96853 0.015(3) Uiso 1.0 2
H H10 0.03259 1.12135 0.86133 0.015(3) Uiso 1.0 2
O O11 0.0522(11) 0.6188(9) 0.6561(6) 0.0152(11) Uiso 1.0 2
O O12 0.4449(11) 0.6462(9) 0.6513(6) 0.0152(11) Uiso 1.0 2
O O13 0.2630(12) 1.3811(8) 0.9141(7) 0.0152(11) Uiso 1.0 2
O O14 0.5910(10) 1.2399(8) 0.8447(6) 0.0152(11) Uiso 1.0 2
O O15 0.0475(11) 1.0713(9) 0.6249(6) 0.0152(11) Uiso 1.0 2
O O16 0.4326(12) 1.1231(9) 0.5975(5) 0.0152(11) Uiso 1.0 2
O O17 0.5886(10) 0.9166(8) 0.7914(5) 0.0152(11) Uiso 1.0 2
H H18 0.63600 0.99510 0.84920 0.0198(14) Uiso 1.0 2
Na Na19 0.7450(10) 0.8688(6) 0.5942(4) 0.0202(19) Uiso 1.0 2
K K20 0.7634(6) 0.5460(4) 0.8652(2) 0.0297(13) Uiso 1.0 2
K K21 0.2569(6) 0.6328(4) 0.4134(2) 0.0197(14) 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
K 4.0 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280
0.000 0.000 International_Tables_Vol_C
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
K\a~1~ 1.540629
K\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_555 119.5(4) n
C2 C1 O12 1_555 . 1_555 120.8(4) n
O11 C1 O12 1_555 . 1_555 119.6(4) n
C1 C2 C3 1_555 . 1_555 112.7(4) n
C2 C3 C4 1_555 . 1_555 109.3(3) n
C2 C3 C6 1_555 . 1_555 108.4(4) n
C2 C3 O17 1_555 . 1_555 109.7(4) n
C4 C3 C6 1_555 . 1_555 109.0(4) n
C4 C3 O17 1_555 . 1_555 111.5(4) n
C6 C3 O17 1_555 . 1_555 109.0(3) n
C3 C4 C5 1_555 . 1_555 112.5(3) n
C4 C5 O13 1_555 . 1_555 119.5(4) n
C4 C5 O14 1_555 . 1_555 120.1(4) n
O13 C5 O14 1_555 . 1_555 119.2(4) n
C3 C6 O15 1_555 . 1_555 119.5(4) n
C3 C6 O16 1_555 . 1_555 118.7(4) n
O15 C6 O16 1_555 . 1_555 121.4(4) n
C1 O11 Na19 1_555 . 1_455 108.7(6) n
C1 O11 K20 1_555 . 1_455 102.2(5) n
C1 O11 K21 1_555 . 1_555 93.1(4) n
C1 O11 K21 1_555 . -1_566 159.7(7) n
Na19 O11 K20 1_455 . 1_455 87.8(2) n
Na19 O11 K21 1_455 . 1_555 90.9(2) n
Na19 O11 K21 1_455 . -1_566 91.5(2) n
K20 O11 K21 1_455 . 1_555 164.2(2) n
K20 O11 K21 1_455 . -1_566 77.6(2) n
K21 O11 K21 1_555 . -1_566 86.72(18) n
C1 O12 Na19 1_555 . 1_555 125.6(7) n
C1 O12 K20 1_555 . 1_555 102.6(5) n
C1 O12 K21 1_555 . 1_555 94.4(4) n
C1 O12 K21 1_555 . -1_666 140.1(7) n
Na19 O12 K20 1_555 . 1_555 84.1(2) n
Na19 O12 K21 1_555 . 1_555 97.1(3) n
Na19 O12 K21 1_555 . -1_666 94.3(2) n
K20 O12 K21 1_555 . 1_555 158.2(3) n
K20 O12 K21 1_555 . -1_666 77.6(2) n
K21 O12 K21 1_555 . -1_666 80.6(2) n
C5 O13 K20 1_555 . 1_465 126.4(6) n
C5 O13 K20 1_555 . 1_565 86.0(3) n
C5 O13 K20 1_555 . -1_677 129.6(8) n
K20 O13 K20 1_465 . 1_565 129.1(2) n
K20 O13 K20 1_465 . -1_677 91.9(2) n
K20 O13 K20 1_565 . -1_677 93.6(2) n
C5 O14 K20 1_555 . 1_565 111.1(3) n
C5 O14 K21 1_555 . -1_676 119.0(7) n
K20 O14 K21 1_565 . -1_676 76.9(2) n
C6 O15 Na19 1_555 . 1_455 134.6(7) n
C6 O15 Na19 1_555 . -1_676 83.2(4) n
C6 O15 K21 1_555 . -1_576 129.5(7) n
Na19 O15 Na19 1_455 . -1_676 103.0(3) n
Na19 O15 K21 1_455 . -1_576 95.6(2) n
Na19 O15 K21 -1_676 . -1_576 91.77(18) n
C6 O16 Na19 1_555 . 1_555 101.0(5) n
C6 O16 Na19 1_555 . -1_676 98.5(5) n
C6 O16 K21 1_555 . -1_676 145.0(7) n
Na19 O16 Na19 1_555 . -1_676 100.8(3) n
Na19 O16 K21 1_555 . -1_676 95.8(2) n
Na19 O16 K21 -1_676 . -1_676 108.3(2) n
C3 O17 H18 1_555 . 1_555 103.0(4) n
C3 O17 Na19 1_555 . 1_555 108.1(4) n
C3 O17 K20 1_555 . 1_555 116.5(3) n
H18 O17 Na19 1_555 . 1_555 131.6(4) n
H18 O17 K20 1_555 . 1_555 111.0(3) n
Na19 O17 K20 1_555 . 1_555 87.0(2) n
O11 Na19 O12 1_655 . 1_555 84.1(2) n
O11 Na19 O15 1_655 . 1_655 88.6(3) n
O11 Na19 O15 1_655 . -1_676 92.6(2) n
O11 Na19 O16 1_655 . 1_555 162.6(3) n
O11 Na19 O16 1_655 . -1_676 117.3(3) n
O11 Na19 O17 1_655 . 1_555 97.2(2) n
O12 Na19 O15 1_555 . 1_655 156.9(3) n
O12 Na19 O15 1_555 . -1_676 125.1(3) n
O12 Na19 O16 1_555 . 1_555 93.0(3) n
O12 Na19 O16 1_555 . -1_676 83.0(3) n
O12 Na19 O17 1_555 . 1_555 72.3(2) n
O15 Na19 O15 1_655 . -1_676 77.0(3) n
O15 Na19 O16 1_655 . 1_555 87.4(2) n
O15 Na19 O16 1_655 . -1_676 119.6(3) n
O15 Na19 O17 1_655 . 1_555 87.0(3) n
O15 Na19 O16 -1_676 . 1_555 103.0(2) n
O15 Na19 O16 -1_676 . -1_676 50.46(15) n
O15 Na19 O17 -1_676 . 1_555 161.0(3) n
O16 Na19 O16 1_555 . -1_676 79.2(3) n
O16 Na19 O17 1_555 . 1_555 65.7(2) n
O16 Na19 O17 -1_676 . 1_555 135.0(3) n
O11 K20 O12 1_655 . 1_555 69.11(15) n
O11 K20 O13 1_655 . 1_545 133.6(2) n
O11 K20 O13 1_655 . 1_645 72.12(19) n
O11 K20 O13 1_655 . -1_677 139.3(2) n
O11 K20 O14 1_655 . 1_545 105.4(2) n
O11 K20 O17 1_655 . 1_555 78.9(2) n
O12 K20 O13 1_555 . 1_545 71.3(2) n
O12 K20 O13 1_555 . 1_645 136.8(2) n
O12 K20 O13 1_555 . -1_677 134.4(2) n
O12 K20 O14 1_555 . 1_545 79.4(2) n
O12 K20 O17 1_555 . 1_555 58.96(18) n
O13 K20 O13 1_545 . 1_645 129.1(2) n
O13 K20 O13 1_545 . -1_677 86.4(2) n
O13 K20 O14 1_545 . 1_545 43.33(13) n
O13 K20 O17 1_545 . 1_555 100.46(18) n
O13 K20 O13 1_645 . -1_677 88.1(2) n
O13 K20 O14 1_645 . 1_545 93.4(2) n
O13 K20 O17 1_645 . 1_555 129.94(18) n
O13 K20 O14 -1_677 . 1_545 111.0(2) n
O13 K20 O17 -1_677 . 1_555 88.3(2) n
O14 K20 O17 1_545 . 1_555 133.9(2) n
O11 K21 O11 1_555 . -1_566 93.28(18) n
O11 K21 O12 1_555 . 1_555 43.76(12) n
O11 K21 O12 1_555 . -1_666 119.8(2) n
O11 K21 O14 1_555 . -1_676 163.54(19) n
O11 K21 O15 1_555 . -1_576 83.75(19) n
O11 K21 O16 1_555 . -1_676 105.00(18) n
O11 K21 O12 -1_566 . 1_555 126.6(2) n
O11 K21 O12 -1_566 . -1_666 73.16(16) n
O11 K21 O14 -1_566 . -1_676 94.23(18) n
O11 K21 O15 -1_566 . -1_576 99.4(2) n
O11 K21 O16 -1_566 . -1_676 161.3(2) n
O12 K21 O12 1_555 . -1_666 99.42(19) n
O12 K21 O14 1_555 . -1_676 136.5(2) n
O12 K21 O15 1_555 . -1_576 103.8(2) n
O12 K21 O16 1_555 . -1_676 71.2(2) n
O12 K21 O14 -1_666 . -1_676 76.41(19) n
O12 K21 O15 -1_666 . -1_576 155.1(2) n
O12 K21 O16 -1_666 . -1_676 100.1(2) n
O14 K21 O15 -1_676 . -1_576 80.59(19) n
O14 K21 O16 -1_676 . -1_676 67.13(17) n
O15 K21 O16 -1_576 . -1_676 79.24(16) 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 1.5113(17) n
C1 O11 . 1_555 1.269(3) n
C1 O12 . 1_555 1.270(3) n
C2 C1 . 1_555 1.5113(17) n
C2 C3 . 1_555 1.5409(17) n
C3 C2 . 1_555 1.5409(17) n
C3 C4 . 1_555 1.5405(17) n
C3 C6 . 1_555 1.5461(17) n
C3 O17 . 1_555 1.420(3) n
C4 C3 . 1_555 1.5405(17) n
C4 C5 . 1_555 1.5119(17) n
C5 C4 . 1_555 1.5119(17) n
C5 O13 . 1_555 1.271(3) n
C5 O14 . 1_555 1.273(3) n
C6 C3 . 1_555 1.5461(17) n
C6 O15 . 1_555 1.265(3) n
C6 O16 . 1_555 1.266(3) n
O11 C1 . 1_555 1.270(3) n
O11 Na19 . 1_455 2.470(7) n
O11 K20 . 1_455 2.869(7) n
O11 K21 . 1_555 2.958(7) n
O11 K21 . -1_566 2.872(6) n
O12 C1 . 1_555 1.270(3) n
O12 Na19 . 1_555 2.510(8) n
O12 K20 . 1_555 3.008(7) n
O12 K21 . 1_555 2.930(7) n
O12 K21 . -1_666 2.720(6) n
O13 C5 . 1_555 1.271(3) n
O13 K20 . 1_465 2.947(7) n
O13 K20 . 1_565 3.158(7) n
O13 K20 . -1_677 2.631(7) n
O14 C5 . 1_555 1.273(3) n
O14 K20 . 1_565 2.641(6) n
O14 K21 . -1_676 3.111(7) n
O15 C6 . 1_555 1.265(3) n
O15 Na19 . 1_455 2.438(8) n
O15 Na19 . -1_676 2.732(8) n
O15 K21 . -1_576 2.674(6) n
O16 C6 . 1_555 1.266(3) n
O16 Na19 . 1_555 2.467(7) n
O16 Na19 . -1_676 2.397(9) n
O16 K21 . -1_676 2.642(7) n
O17 C3 . 1_555 1.427(3) n
O17 Na19 . 1_555 2.442(7) n
O17 K20 . 1_555 2.927(6) n
Na19 O11 . 1_655 2.470(7) n
Na19 O12 . 1_555 2.510(8) n
Na19 O15 . 1_655 2.438(8) n
Na19 O15 . -1_676 2.732(8) n
Na19 O16 . 1_555 2.467(7) n
Na19 O16 . -1_676 2.397(9) n
Na19 O17 . 1_555 2.442(7) n
K20 O11 . 1_655 2.869(7) n
K20 O12 . 1_555 3.008(7) n
K20 O13 . 1_545 3.158(7) n
K20 O13 . 1_645 2.947(7) n
K20 O13 . -1_677 2.631(7) n
K20 O14 . 1_545 2.641(6) n
K20 O17 . 1_555 2.927(6) n
K21 O11 . 1_555 2.958(7) n
K21 O11 . -1_566 2.872(6) n
K21 O12 . 1_555 2.930(7) n
K21 O12 . -1_666 2.720(6) n
K21 O14 . -1_676 3.111(7) n
K21 O15 . -1_576 2.674(6) n
K21 O16 . -1_676 2.642(7) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
. . . 17282.0
. . . 16715.0
. . . 16029.0
. . . 15750.0
. . . 15205.0
. . . 14390.0
. . . 14355.0
. . . 13944.0
. . . 13704.0
. . . 13390.0
. . . 13028.0
. . . 12661.0
. . . 12561.0
. . . 12359.0
. . . 12168.0
. . . 12007.0
. . . 11694.0
. . . 11769.0
. . . 11400.0
. . . 11278.0
. . . 10980.0
. . . 10609.0
. . . 10710.0
. . . 10182.0
. . . 10418.0
. . . 10190.0
. . . 9649.0
. . . 9751.0
. . . 9590.0
. . . 9656.0
. . . 9477.0
. . . 9078.0
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0.001255 735.82001 802.52002 797.0
0.001195 735.82703 803.35919 837.0
0.001186 735.83441 804.24695 843.0
0.001224 735.84210 804.97858 817.0
0.001205 735.85016 805.73901 830.0
0.001227 735.85852 806.32782 815.0
0.001222 735.86725 806.67859 818.0
0.001176 735.87640 806.73364 850.0
0.001160 735.88580 806.44702 862.0
. . . 862.0
