#------------------------------------------------------------------------------
#$Date: 2019-01-19 05:13:35 +0200 (Sat, 19 Jan 2019) $
#$Revision: 213223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242824.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_2242824
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
 Sodium rubidium hydrogen citrate, NaRbHC₆H₅O₇, and sodium caesium
 hydrogen citrate, NaCsHC₆H₅O₇: crystal structures and DFT
 comparisons
;
_journal_coeditor_code           VN2138
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1107/S205698901900063X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cs Na (C6 H6 O7)]'
_chemical_formula_moiety         C6H6CsNaO7
_chemical_formula_structural     NaCsHC6H5O7
_chemical_formula_sum            'C6 H6 Cs Na O7'
_chemical_formula_weight         346.00
_chemical_name_common            'Sodium caesium hydrogen citrate'
_chemical_name_systematic        'Poly[(μ-hydrogen citrato)caesiumsodium]'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.014(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8913(5)
_cell_length_b                   5.5168(2)
_cell_length_c                   17.7908(8)
_cell_measurement_temperature    300
_cell_volume                     1060.96(8)
_computing_data_collection
;
DIFFRAC.Measurement (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008), DIAMOND (Crystal Impact,
2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_computing_structure_solution
;
FOX (Favre-Nicolin & Černý, 2002)
;
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.088
_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    2.166
_pd_block_id                     2018-11-24T10:38|ACIG017|Andy_Cigler|NCCPAN
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_dist_spec/anal         240
_pd_instr_dist_src/spec          240
_pd_instr_location
'Room 109, Wentz Science Center, North Central College'
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        49.99084
_pd_meas_2theta_range_min        1.0109
_pd_meas_number_of_points        2932
_pd_meas_scan_method             step
_pd_phase_name                   'Na Cs H C6 H5 O7'
_pd_prep_temperature             403
_pd_proc_2theta_range_inc        0.01671
_pd_proc_2theta_range_max        49.99084
_pd_proc_2theta_range_min        1.0109
_pd_proc_info_datetime           2018-11-24T10:38:09
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    711.736     2:    51.3623     3:   -153.142
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 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)   =   53.860 #2(GV)   =    0.000 #3(GW)   =    0.786
#4(GP)   =    0.000 #5(LX)   =    1.886 #6(ptec) =     0.00
#7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
#10(S/L) =   0.0151 #11(H/L) =   0.0173 #12(eta) =   0.5113
#13(S400 ) =  1.1E-01 #14(S040 ) =  4.6E-01 #15(S004 ) =  6.1E-03
#16(S220 ) =  2.3E-01 #17(S202 ) =  3.5E-02 #18(S022 ) =  7.8E-02
#19(S301 ) =  8.2E-02 #20(S103 ) = -1.3E-02 #21(S121 ) =  7.3E-02
Peak tails are ignored  where the intensity is below 0.0050 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0449
_pd_proc_ls_prof_wR_expected     0.0256
_pd_proc_ls_prof_wR_factor       0.0587
_pd_proc_number_of_points        2932
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.3
_refine_ls_goodness_of_fit_all   2.36
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     80
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             2081
_cod_data_source_file            vn2138sup1.cif
_cod_data_source_block           ACIG017_publ
_cod_original_cell_volume        1060.96(6)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2242824
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -x+1/2,+y+1/2,-z+1/2
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 0.5180(19) 0.183(7) 0.3879(6) 0.027(3) Uiso 1.0 4
C C2 0.5919(14) 0.118(3) 0.3242(6) 0.002(7) Uiso 1.0 4
C C3 0.5465(10) 0.234(2) 0.2470(5) 0.002(7) Uiso 1.0 4
C C4 0.6279(14) 0.138(3) 0.1886(6) 0.002(7) Uiso 1.0 4
C C5 0.588(2) 0.249(3) 0.1120(6) 0.027(3) Uiso 1.0 4
C C6 0.4103(11) 0.162(3) 0.2216(9) 0.027(3) Uiso 1.0 4
H H7 0.58724 -0.0875 0.31719 0.003(9) Uiso 1.0 4
H H8 0.69162 0.17452 0.33886 0.003(9) Uiso 1.0 4
H H9 0.61841 -0.06615 0.18447 0.003(9) Uiso 1.0 4
H H10 0.72772 0.19018 0.20703 0.003(9) Uiso 1.0 4
O O11 0.5625(17) 0.129(4) 0.4554(6) 0.027(3) Uiso 1.0 4
O O12 0.4121(17) 0.285(4) 0.3756(9) 0.027(3) Uiso 1.0 4
O O13 0.601(3) 0.476(3) 0.1023(8) 0.027(3) Uiso 1.0 4
O O14 0.5515(19) 0.112(3) 0.0558(7) 0.027(3) Uiso 1.0 4
O O15 0.3392(15) 0.319(3) 0.1871(10) 0.027(3) Uiso 1.0 4
O O16 0.3821(15) -0.062(3) 0.2172(12) 0.027(3) Uiso 1.0 4
O O17 0.5558(14) 0.490(2) 0.2509(8) 0.027(3) Uiso 1.0 4
H H18 0.54799 0.56496 0.20157 0.036(4) Uiso 1.0 4
Cs Cs19 0.3269(3) 0.70766 0.05362(15) 0.04276 Uani 1.0 4
Na Na20 0.3483(18) 0.742(6) 0.2891(9) 0.124(8) Uiso 1.0 4
H H21 0.5 0.102 0.5 0.05 Uiso 1.0 2
H H22 0.5 0.124 0.0 0.05 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 24.0 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 24.0 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 28.0 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
Cs 4.0 20.3892 3.56900 19.1062 0.31070 10.6620 24.3879 1.49530 213.904 3.33520
0.000 0.000 International_Tables_Vol_C
Na 4.0 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
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
K\a~1~ 0.709319
K\a~2~ 0.713609
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_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O11 1_555 1_555 118.3(5) n
C2 C1 O12 1_555 1_555 121.9(7) n
O11 C1 O12 1_555 1_555 119.8(6) n
C1 C2 C3 1_555 1_555 115.3(5) n
C2 C3 C4 1_555 1_555 108.1(6) n
C2 C3 C6 1_555 1_555 110.2(6) n
C2 C3 O17 1_555 1_555 110.9(6) n
C4 C3 C6 1_555 1_555 108.9(6) n
C4 C3 O17 1_555 1_555 109.3(6) n
C6 C3 O17 1_555 1_555 109.4(6) n
C3 C4 C5 1_555 1_555 110.0(6) n
C4 C5 O13 1_555 1_555 119.6(8) n
C4 C5 O14 1_555 1_555 119.7(6) n
O13 C5 O14 1_555 1_555 120.4(7) n
C3 C6 O15 1_555 1_555 118.0(6) n
C3 C6 O16 1_555 1_555 118.9(7) n
O15 C6 O16 1_555 1_555 120.4(6) n
C1 O11 Cs19 1_555 101_545 134.(2) n
C1 O12 Cs19 1_555 102_545 131.6(15) n
C5 O13 Cs19 1_555 1_555 107.5(19) n
C5 O13 Cs19 1_555 2_655 123.3(10) n
Cs19 O13 Cs19 1_555 2_655 85.8(4) n
C5 O14 Cs19 1_555 1_545 124.4(14) n
C5 O14 Cs19 1_555 2_645 138.3(18) n
Cs19 O14 Cs19 1_545 2_645 83.5(4) n
C6 O15 Cs19 1_555 1_555 141.8(14) n
C6 O15 Na20 1_555 102_545 107.7(14) n
Cs19 O15 Na20 1_555 102_545 108.7(8) n
C6 O16 Cs19 1_555 1_545 117.6(13) n
C6 O16 Na20 1_555 1_545 129.(2) n
Cs19 O16 Na20 1_545 1_545 113.1(11) n
C3 O17 H18 1_555 1_555 112.6(12) n
O11 Cs19 O12 101_454 102_555 59.4(3) n
O11 Cs19 O13 101_454 1_555 145.2(5) n
O11 Cs19 O13 101_454 2_655 76.9(5) n
O11 Cs19 O14 101_454 1_565 135.3(5) n
O11 Cs19 O14 101_454 2_665 99.6(4) n
O11 Cs19 O15 101_454 1_555 105.5(4) n
O11 Cs19 O16 101_454 1_565 127.7(5) n
O12 Cs19 O13 102_555 1_555 137.9(6) n
O12 Cs19 O13 102_555 2_655 135.7(6) n
O12 Cs19 O14 102_555 1_565 124.5(5) n
O12 Cs19 O14 102_555 2_665 124.4(5) n
O12 Cs19 O15 102_555 1_555 75.3(5) n
O12 Cs19 O16 102_555 1_565 68.9(5) n
O13 Cs19 O13 1_555 2_655 76.3(5) n
O13 Cs19 O14 1_555 1_565 67.1(4) n
O13 Cs19 O14 1_555 2_665 90.1(5) n
O13 Cs19 O15 1_555 1_555 65.5(4) n
O13 Cs19 O16 1_555 1_565 81.3(4) n
O13 Cs19 O14 2_655 1_565 91.2(5) n
O13 Cs19 O14 2_655 2_665 67.1(3) n
O13 Cs19 O15 2_655 1_555 112.4(5) n
O13 Cs19 O16 2_655 1_565 155.3(6) n
O14 Cs19 O14 1_565 2_665 37.9(4) n
O14 Cs19 O15 1_565 1_555 118.7(4) n
O14 Cs19 O16 1_565 1_565 70.2(4) n
O14 Cs19 O15 2_665 1_555 154.1(4) n
O14 Cs19 O16 2_665 1_565 102.9(4) n
O15 Cs19 O16 1_555 1_565 66.3(3) n
O15 Na20 O16 102_555 1_565 107.9(15) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1_555 1.512(2) n
C1 O11 1_555 1.274(7) n
C1 O12 1_555 1.278(7) n
C2 C1 1_555 1.512(2) n
C2 C3 1_555 1.540(2) n
C3 C2 1_555 1.540(2) n
C3 C4 1_555 1.540(2) n
C3 C6 1_555 1.548(2) n
C3 O17 1_555 1.419(7) n
C4 C3 1_555 1.540(2) n
C4 C5 1_555 1.509(2) n
C5 C4 1_555 1.509(2) n
C5 O13 1_555 1.272(7) n
C5 O14 1_555 1.275(7) n
C6 C3 1_555 1.548(2) n
C6 O15 1_555 1.272(7) n
C6 O16 1_555 1.272(7) n
O11 C1 1_555 1.274(7) n
O12 C1 1_555 1.278(7) n
O12 Cs19 102_545 3.057(15) n
O12 Na20 1_555 2.99(4) n
O13 C5 1_555 1.272(7) n
O13 Cs19 1_555 3.27(3) n
O13 Cs19 2_655 3.236(17) n
O14 C5 1_555 1.275(7) n
O14 O14 2_655 2.16(3) n
O14 Cs19 1_545 3.309(17) n
O14 Cs19 2_645 3.341(19) n
O15 C6 1_555 1.272(7) n
O15 Cs19 1_555 3.189(17) n
O15 Na20 1_555 2.95(3) n
O15 Na20 102_545 2.18(2) n
O16 C6 1_555 1.272(7) n
O16 Cs19 1_545 3.17(2) n
O16 Na20 1_545 1.75(3) n
O16 Na20 102_545 3.01(3) n
O17 C3 1_555 1.419(7) n
O17 Na20 1_555 2.81(3) n
Cs19 O11 101_454 3.211(17) n
Cs19 O12 102_555 3.057(15) n
Cs19 O13 1_555 3.27(3) n
Cs19 O13 2_655 3.236(17) n
Cs19 O14 1_565 3.309(17) n
Cs19 O14 2_665 3.341(19) n
Cs19 O15 1_555 3.189(17) n
Cs19 O16 1_565 3.17(2) n
Cs19 H18 1_555 3.435(3) n
Na20 O12 1_555 2.99(4) n
Na20 O15 1_555 2.95(3) n
Na20 O15 102_555 2.18(2) n
Na20 O16 1_565 1.75(3) n
Na20 O16 102_555 3.01(3) n
Na20 O17 1_555 2.81(3) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
0.0 415.64450 . 302.0
0.0 416.18500 . 289.0
0.0 416.72513 . 329.0
0.0 417.26498 . 334.0
0.0 417.80450 . 354.0
0.0 418.34366 . 321.0
0.0 418.88254 . 360.0
0.0 419.42105 . 315.0
0.0 419.95929 . 325.0
0.0 420.49719 . 345.0
0.0 421.03473 . 358.0
0.0 421.57199 . 350.0
0.0 422.10886 . 382.0
0.0 422.64545 . 354.0
0.0 423.18176 . 379.0
0.0 423.71765 . 343.0
0.0 424.25330 . 407.0
0.0 424.78857 . 410.0
0.0 425.32355 . 409.0
0.0 425.85818 . 406.0
0.0 426.39252 . 421.0
0.0 426.92654 . 416.0
0.0 427.46017 . 414.0
0.0 427.99356 . 410.0
0.0 428.52655 . 361.0
0.0 429.05930 . 395.0
0.0 429.59171 . 417.0
0.0 430.12372 . 397.0
0.0 430.65549 . 365.0
0.0 431.18686 . 360.0
0.0 431.71796 . 370.0
0.0 432.24875 . 398.0
0.0 432.77914 . 408.0
0.0 433.30930 . 411.0
0.0 433.83905 . 400.0
0.0 434.36853 . 448.0
0.0 434.89764 . 395.0
0.0 435.42651 . 396.0
0.0 435.95499 . 427.0
0.0 436.48315 . 407.0
0.0 437.01102 . 446.0
0.0 437.53851 . 359.0
0.0 438.06573 . 430.0
0.0 438.59265 . 383.0
0.0 439.11917 . 387.0
0.0 439.64539 . 364.0
0.0 440.17130 . 457.0
0.0 440.69687 . 417.0
0.0 441.22217 . 454.0
0.0 441.74707 . 434.0
0.0 442.27170 . 417.0
0.0 442.79596 . 442.0
0.0 443.31995 . 426.0
0.0 443.84357 . 430.0
0.0 444.36688 . 435.0
0.0 444.88989 . 447.0
0.0 445.41254 . 450.0
0.0 445.93491 . 451.0
0.0 446.45691 . 466.0
0.0 446.97864 . 443.0
0.0 447.50000 . 397.0
0.0 448.02103 . 464.0
0.0 448.54178 . 391.0
0.0 449.06216 . 416.0
0.0 449.58224 . 461.0
0.0 450.10196 . 451.0
0.0 450.62143 . 415.0
0.0 451.14056 . 427.0
0.0 451.65930 . 395.0
0.0 452.17780 . 444.0
0.0 452.69589 . 456.0
0.0 453.21371 . 455.0
0.0 453.73123 . 428.0
0.0 454.24838 . 439.0
0.0 454.76523 . 423.0
0.0 455.28171 . 468.0
0.0 455.79791 . 440.0
0.0 456.31381 . 395.0
0.0 456.82932 . 472.0
0.0 457.34457 . 451.0
0.0 457.85944 . 446.0
0.0 458.37405 . 421.0
0.0 458.88831 . 456.0
0.0 459.40222 . 459.0
0.0 459.91583 . 439.0
0.0 460.42908 . 443.0
0.0 460.94205 . 421.0
0.0 461.45465 . 407.0
0.0 461.96698 . 433.0
0.0 462.47900 . 472.0
0.0 462.99063 . 439.0
0.0 463.50198 . 442.0
0.0 464.01297 . 461.0
0.0 464.52365 . 484.0
0.0 465.03406 . 449.0
0.0 465.54407 . 472.0
0.0 466.05380 . 458.0
0.0 466.56317 . 421.0
0.0 467.07227 . 467.0
0.0 467.58102 . 487.0
0.0 468.08942 . 421.0
0.0 468.59753 . 470.0
0.0 469.10529 . 431.0
0.0 469.61276 . 443.0
0.0 470.11984 . 441.0
0.0 470.62668 . 472.0
0.0 471.13318 . 492.0
0.0 471.63931 . 447.0
0.0 472.14517 . 492.0
0.0 472.65070 . 448.0
0.0 473.15585 . 493.0
0.0 473.66074 . 530.0
0.0 474.16525 . 481.0
0.0 474.66946 . 448.0
0.0 475.17334 . 464.0
0.0 475.67691 . 467.0
0.0 476.18018 . 508.0
0.0 476.68307 . 454.0
0.0 477.18570 . 464.0
0.0 477.68793 . 486.0
0.0 478.18988 . 456.0
0.0 478.69150 . 454.0
0.0 479.19281 . 480.0
0.0 479.69379 . 492.0
0.0 480.19443 . 477.0
0.0 480.69476 . 442.0
0.0 481.19479 . 428.0
0.0 481.69443 . 482.0
0.0 482.19382 . 450.0
0.0 482.69284 . 454.0
0.0 483.19156 . 439.0
0.0 483.68991 . 504.0
0.0 484.18799 . 493.0
0.0 484.68576 . 450.0
0.0 485.18314 . 477.0
0.0 485.68024 . 503.0
0.0 486.17700 . 448.0
0.0 486.67346 . 442.0
0.0 487.16956 . 516.0
0.0 487.66534 . 466.0
0.0 488.16086 . 503.0
0.0 488.65598 . 490.0
0.0 489.15082 . 461.0
0.0 489.64529 . 498.0
0.0 490.13947 . 479.0
0.0 490.63336 . 474.0
0.0 491.12686 . 483.0
0.0 491.62009 . 503.0
0.0 492.11295 . 467.0
0.0 492.60550 . 449.0
0.0 493.09778 . 496.0
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. . . 729.0
