#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:34:19 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1101 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000008.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_2000008
loop_
_publ_author_name
'Kaduk, James A.'
_publ_section_title
;
 Crystal structure of aqua(citric acid)(hydrogen citrato)calcium
 monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron
 X-ray powder data, and DFT-optimized crystal structure of existing
 calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3]
;
_journal_coeditor_code           WM5577
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1689
_journal_page_last               1693
_journal_paper_doi               10.1107/S2056989020012864
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ca (C6 H6 O7) (C6 H8 O7) (H2 O)], H2 O'
_chemical_formula_sum            'C12 H18 Ca O16'
_chemical_formula_weight         458.34
_chemical_name_systematic
;
Aqua(citric acid)(hydrogen citrato)calcium monohydrate
;
_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           'created in GSAS-II'
_cell_angle_alpha                105.2029(6)
_cell_angle_beta                 100.6847(4)
_cell_angle_gamma                110.7096(3)
_cell_formula_units_Z            2
_cell_length_a                   8.37267(11)
_cell_length_b                   10.9032(3)
_cell_length_c                   11.0629(3)
_cell_measurement_temperature    295
_cell_volume                     867.25(4)
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020), DIAMOND (Brandenburg,
2016)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS-II (Toby & Von Dreele, 2013)
;
_computing_structure_solution
;
EXPO2009 (Altomare et al., 2009)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  '11-BM, APS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41307
_exptl_crystal_density_diffrn    1.7552
_pd_block_id
2020-06-20T15:25|kadu1514_11bm|KadukJamesA.|APS11BM
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'white powder'
_pd_meas_2theta_range_inc        0.00100
_pd_meas_2theta_range_max        49.99100
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49492
_pd_meas_scan_method             step
_pd_phase_name                   '[Ca (H2 C6 H5 O7)2 (H2 O)] (H2 O)'
_pd_prep_temperature             300
_pd_proc_info_datetime           2020-06-20T15:25
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 6 terms:
    86.9(17), 10.6(26), -9.1(12), -14.2(8), 19.3(10), -23.7(7),
  Background peak parameters: pos, int, sig, gam:
    5.20(3), 5.0(4)e5, 3.10(18)e4, 0.100,
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 2
    Coefficients:  0:0:C(2,-2) = 0.041(5); 0:0:C(2,-1) = 0.002(5);
    0:0:C(2,0) = -0.053(5); 0:0:C(2,1) = -0.047(5); 0:0:C(2,2) = 0.076(5);
;
_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
    1.163, -0.126, 0.063, 0.000, 0.000, 0.002,
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.41(5), 1.000,
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1026(17), 1.000,
;
_pd_proc_ls_prof_R_factor        0.11618
_pd_proc_ls_prof_wR_expected     0.06604
_pd_proc_ls_prof_wR_factor       0.15423
_pd_spec_mounting                'Kapton capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3
_pd_spec_size_equat              1.5
_pd_spec_size_thick              1.5
_refine_ls_goodness_of_fit_all   2.352
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_restraints     68
_refine_ls_shift/su_max          0.1628
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.15496
_reflns_number_total             2093
_cod_data_source_file            wm5577sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        867.243(4)
_cod_database_code               2000008
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.3002(7) 0.0929(11) 0.1064(5) 0.0317(7) Uiso 1.000 2
C C2 0.2629(8) 0.1243(8) 0.2378(6) 0.0194(16) Uiso 1.000 2
C C3 0.4299(6) 0.1958(4) 0.3587(4) 0.0194 Uiso 1.000 2
C C4 0.3777(8) 0.2398(5) 0.4829(6) 0.0194 Uiso 1.000 2
C C5 0.2425(8) 0.1186(7) 0.5031(8) 0.0317 Uiso 1.000 2
C C6 0.5717(6) 0.3282(6) 0.3500(8) 0.0317 Uiso 1.000 2
O O7 0.1573(8) 0.0272(7) 0.0020(6) 0.0317 Uiso 1.000 2
O O8 0.4552(7) 0.1313(7) 0.0985(6) 0.0317 Uiso 1.000 2
O O9 0.5212(8) 0.4142(6) 0.3257(7) 0.0317 Uiso 1.000 2
O O10 0.7340(7) 0.3519(6) 0.3923(7) 0.0317 Uiso 1.000 2
O O11 0.2937(8) 0.0305(7) 0.5283(7) 0.0317 Uiso 1.000 2
O O12 0.0867(8) 0.1091(6) 0.4861(7) 0.0317 Uiso 1.000 2
O O13 0.5123(7) 0.1008(6) 0.3667(6) 0.0317 Uiso 1.000 2
H H14 0.19243 0.179707 0.214454 0.0252 Uiso 1.000 2
H H15 0.16994 0.02156 0.24318 0.0252 Uiso 1.000 2
H H16 0.46014 0.04456 0.40231 0.0412 Uiso 1.000 2
H H17 0.50220 0.289194 0.57285 0.0252 Uiso 1.000 2
H H18 0.31942 0.31872 0.47649 0.0252 Uiso 1.000 2
Ca Ca19 0.8557(3) 0.2040(3) 0.4459(3) 0.0265(10) Uiso 1.000 2
O O20 0.5714(9) 0.1614(7) 0.8826(7) 0.034(3) Uiso 1.000 2
C C21 0.9040(8) 0.6012(10) 0.7264(9) 0.0317 Uiso 1.000 2
C C22 1.0577(9) 0.5859(7) 0.8073(6) 0.0194 Uiso 1.000 2
C C23 1.0641(5) 0.4425(5) 0.7610(4) 0.0194 Uiso 1.000 2
C C24 1.2319(8) 0.4523(7) 0.8537(6) 0.0194 Uiso 1.000 2
C C25 1.2572(8) 0.3207(6) 0.8292(11) 0.0317 Uiso 1.000 2
C C26 0.8915(7) 0.3260(7) 0.7618(5) 0.0317 Uiso 1.000 2
O O27 0.9197(8) 0.6604(7) 0.6442(7) 0.0317 Uiso 1.000 2
O O28 0.7536(8) 0.5408(7) 0.7496(7) 0.0317 Uiso 1.000 2
O O29 0.7793(8) 0.2414(7) 0.6568(5) 0.0317 Uiso 1.000 2
O O30 0.8722(8) 0.3353(7) 0.8750(6) 0.0317 Uiso 1.000 2
O O31 1.4295(8) 0.3460(6) 0.8536(7) 0.0317 Uiso 1.000 2
O O32 1.1330(8) 0.2043(6) 0.7770(7) 0.0317 Uiso 1.000 2
O O33 1.0718(7) 0.4071(6) 0.6278(5) 0.0317 Uiso 1.000 2
H H34 1.19050 0.66534 0.810791 0.0252 Uiso 1.000 2
H H35 1.05265 0.61039 0.91286 0.0252 Uiso 1.000 2
H H36 1.12701 0.48610 0.62146 0.0412 Uiso 1.000 2
H H37 1.35653 0.53313 0.854557 0.0252 Uiso 1.000 2
H H38 1.22758 0.48943 0.95894 0.0252 Uiso 1.000 2
O O39 0.8031(10) 0.0427(8) 0.2335(7) 0.051(3) Uiso 1.000 2
H H40 0.18003 -0.01867 -0.07989 0.0412 Uiso 1.000 2
H H41 0.68916 -0.03767 0.23211 0.0663 Uiso 1.000 2
H H42 0.85248 -0.02514 0.24834 0.0663 Uiso 1.000 2
H H43 1.43719 0.26928 0.82734 0.0412 Uiso 1.000 2
H H44 0.74472 0.27820 0.86966 0.0412 Uiso 1.000 2
H H45 0.55021 0.11781 0.94379 0.0441 Uiso 1.000 2
H H46 0.65968 0.57637 0.77733 0.0412 Uiso 1.000 2
H H47 0.55075 0.08274 0.80181 0.0441 Uiso 1.000 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_source
_atom_type_scat_length_neutron
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 24 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.6648 0.000 0.000
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/at
H 36 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py -0.3741 0.000 0.000
https://subversion.xray.aps.anl.gov/pyGSAS/trun
Ca 2 8.6266 7.3873 1.5899 1.0211 10.4421 0.6599 85.7484 178.437 1.3751
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.47 0.094 0.105
https://subversion.xray.aps.anl.gov/pyGSAS/trunk
O 32 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.5805 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk
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 O7 1_555 1_555 1_555 115.3(4) no
C2 C1 O8 1_555 1_555 1_555 122.2(4) no
O7 C1 O8 1_555 1_555 1_555 122.5(4) no
C1 C2 C3 1_555 1_555 1_555 114.8(4) no
C2 C3 C4 1_555 1_555 1_555 109.7(3) no
C2 C3 C6 1_555 1_555 1_555 111.3(3) no
C4 C3 C6 1_555 1_555 1_555 108.6(3) no
C2 C3 O13 1_555 1_555 1_555 109.8(2) no
C4 C3 O13 1_555 1_555 1_555 110.13(19) no
C6 C3 O13 1_555 1_555 1_555 107.4(3) no
C3 C4 C5 1_555 1_555 1_555 113.3(3) no
C4 C5 O11 1_555 1_555 1_555 116.9(5) no
C4 C5 O12 1_555 1_555 1_555 117.8(4) no
O11 C5 O12 1_555 1_555 1_555 125.1(4) no
C3 C6 O9 1_555 1_555 1_555 117.5(3) no
C3 C6 O10 1_555 1_555 1_555 117.1(2) no
O9 C6 O10 1_555 1_555 1_555 124.0(4) no
C6 O10 Ca19 1_555 1_555 1_555 129.0(3) no
O10 Ca19 O33 1_555 1_555 1_555 86.2(2) no
O10 Ca19 O39 1_555 1_555 1_555 101.9(3) no
O33 Ca19 O39 1_555 1_555 1_555 145.5(2) no
C22 C21 O27 1_555 1_555 1_555 123.3(5) no
C22 C21 O28 1_555 1_555 1_555 112.1(5) no
O27 C21 O28 1_555 1_555 1_555 124.6(4) no
C21 C22 C23 1_555 1_555 1_555 116.7(6) no
C22 C23 C24 1_555 1_555 1_555 107.8(3) no
C22 C23 C26 1_555 1_555 1_555 110.2(4) no
C24 C23 C26 1_555 1_555 1_555 111.1(3) no
C22 C23 O33 1_555 1_555 1_555 110.3(2) no
C24 C23 O33 1_555 1_555 1_555 110.1(2) no
C26 C23 O33 1_555 1_555 1_555 107.4(3) no
C23 C24 C25 1_555 1_555 1_555 116.0(5) no
C24 C25 O31 1_555 1_555 1_555 111.7(4) no
C24 C25 O32 1_555 1_555 1_555 123.0(5) no
O31 C25 O32 1_555 1_555 1_555 124.6(4) no
C23 C26 O29 1_555 1_555 1_555 119.2(3) no
C23 C26 O30 1_555 1_555 1_555 115.3(3) no
O29 C26 O30 1_555 1_555 1_555 125.10(19) no
Ca19 O33 C23 1_555 1_555 1_555 125.0(3) no
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 1.519(6) no
C1 O7 1_555 1_555 1.314(6) no
C1 O8 1_555 1_555 1.243(6) no
C2 C1 1_555 1_555 1.519(6) no
C2 C3 1_555 1_555 1.530(4) no
C3 C2 1_555 1_555 1.530(4) no
C3 C4 1_555 1_555 1.527(4) no
C3 C6 1_555 1_555 1.551(3) no
C3 O13 1_555 1_555 1.445(3) no
C4 C3 1_555 1_555 1.527(4) no
C4 C5 1_555 1_555 1.507(4) no
C5 C4 1_555 1_555 1.507(4) no
C5 O11 1_555 1_555 1.253(5) no
C5 O12 1_555 1_555 1.246(5) no
C6 C3 1_555 1_555 1.551(3) no
C6 O9 1_555 1_555 1.225(4) no
C6 O10 1_555 1_555 1.259(4) no
O7 C1 1_555 1_555 1.314(6) no
O8 C1 1_555 1_555 1.243(6) no
O9 C6 1_555 1_555 1.225(4) no
O10 C6 1_555 1_555 1.259(4) no
O10 Ca19 1_555 1_555 2.330(6) no
O11 C5 1_555 1_555 1.253(5) no
O11 Ca19 1_555 2_656 2.537(6) no
O12 C5 1_555 1_555 1.246(5) no
O12 Ca19 1_555 1_455 2.519(6) no
O13 C3 1_555 1_555 1.445(3) no
O13 Ca19 1_555 1_555 2.562(6) no
Ca19 O10 1_555 1_555 2.330(6) no
Ca19 O11 1_555 2_656 2.537(6) no
Ca19 O12 1_555 1_655 2.519(6) no
Ca19 O13 1_555 1_555 2.562(6) no
Ca19 O27 1_555 2_766 2.494(6) no
Ca19 O29 1_555 1_555 2.501(6) no
Ca19 O33 1_555 1_555 2.388(6) no
Ca19 O39 1_555 1_555 2.389(7) no
C21 C22 1_555 1_555 1.512(6) no
C21 O27 1_555 1_555 1.246(6) no
C21 O28 1_555 1_555 1.306(5) no
C22 C21 1_555 1_555 1.512(6) no
C22 C23 1_555 1_555 1.536(4) no
C23 C22 1_555 1_555 1.536(4) no
C23 C24 1_555 1_555 1.529(4) no
C23 C26 1_555 1_555 1.554(3) no
C23 O33 1_555 1_555 1.442(3) no
C24 C23 1_555 1_555 1.529(4) no
C24 C25 1_555 1_555 1.486(6) no
C25 C24 1_555 1_555 1.486(6) no
C25 O31 1_555 1_555 1.328(6) no
C25 O32 1_555 1_555 1.219(6) no
C26 C23 1_555 1_555 1.554(3) no
C26 O29 1_555 1_555 1.226(5) no
C26 O30 1_555 1_555 1.275(6) no
O27 Ca19 1_555 2_766 2.494(6) no
O27 C21 1_555 1_555 1.246(6) no
O28 C21 1_555 1_555 1.306(5) no
O29 Ca19 1_555 1_555 2.501(6) no
O29 C26 1_555 1_555 1.226(5) no
O30 C26 1_555 1_555 1.275(6) no
O31 C25 1_555 1_555 1.328(6) no
O32 C25 1_555 1_555 1.219(6) no
O33 Ca19 1_555 1_555 2.388(6) no
O33 C23 1_555 1_555 1.442(3) no
O39 Ca19 1_555 1_555 2.389(7) no
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
362.32499 0 0 0
363.79986 0 0 0
341.45475 0 0 0
361.08369 0 0 0
343.6775 0 0 0
352.53138 0 0 0
319.212 0 0 0
350.7794 0 0 0
327.02705 0 0 0
318.41177 0 0 0
357.70269 0 0 0
370.81308 0 0 0
368.30096 0 0 0
326.49179 0 0 0
339.53474 0 0 0
326.91108 0 0 0
310.9508 0 0 0
314.30023 0 0 0
321.51284 0 0 0
304.20653 0 0 0
351.93064 0 0 0
347.75384 0 0 0
350.44182 0 0 0
364.7113 0 0 0
356.29978 0 0 0
308.41043 0 0 0
351.81021 0 0 0
354.04748 0 0 0
332.0187 0 0 0
327.28084 0 0 0
365.68188 0 0 0
338.92467 0 0 0
336.55974 0 0 0
357.51015 0 0 0
332.03838 0 0 0
331.73749 0 0 0
344.4922 0 0 0
357.58141 0 0 0
323.7497 0 0 0
321.03647 0 0 0
317.61941 0 0 0
343.67622 0 0 0
354.04995 0 0 0
314.3707 0 0 0
341.27392 0 0 0
298.3164 0 0 0
316.59311 0 0 0
316.73431 0 0 0
307.97821 0 0 0
301.04818 0 0 0
337.34718 0 0 0
341.53426 0 0 0
322.47384 0 0 0
316.61806 0 0 0
324.8434 0 0 0
312.71459 0 0 0
278.57186 0 0 0
285.03235 0 0 0
345.85371 0 0 0
304.50463 0 0 0
327.42122 0 0 0
325.99593 0 0 0
308.00804 0 0 0
336.97114 0 0 0
294.5933 0 0 0
287.31326 0 0 0
313.14332 0 0 0
334.45118 0 0 0
313.67453 0 0 0
296.77927 0 0 0
351.22519 0 0 0
304.25971 0 0 0
301.6253 0 0 0
298.01696 0 0 0
345.9078 0 0 0
306.50429 0 0 0
323.4733 0 0 0
347.04101 0 0 0
280.76986 0 0 0
293.38245 0 0 0
332.26506 0 0 0
312.87368 0 0 0
322.16007 0 0 0
313.80834 0 0 0
287.457 0 0 0
276.68877 0 0 0
289.77825 0 0 0
328.28715 0 0 0
327.28333 0 0 0
305.65823 0 0 0
320.4881 0 0 0
304.78255 0 0 0
331.57881 0 0 0
290.02923 0 0 0
294.77664 0 0 0
289.91589 0 0 0
305.77892 0 0 0
316.18423 0 0 0
315.78597 0 0 0
315.25784 0 0 0
326.58285 0 0 0
297.59737 0 0 0
293.26193 0 0 0
257.16018 0 0 0
308.67438 0 0 0
320.06801 0 0 0
311.66164 0 0 0
281.96509 0 0 0
273.31634 0 0 0
269.02148 0 0 0
310.51512 0 0 0
292.38834 0 0 0
289.03801 0 0 0
292.89472 0 0 0
282.04925 0 0 0
272.35717 0 0 0
259.76921 0 0 0
306.08312 0 0 0
304.29991 0 0 0
316.73007 0 0 0
314.99149 0 0 0
281.60919 0 0 0
300.82342 0 0 0
322.7942 0 0 0
273.91812 0 0 0
323.55244 0 0 0
300.56965 0 0 0
268.93423 0 0 0
268.43128 0 0 0
298.51535 0 0 0
298.58348 0 0 0
310.52894 0 0 0
335.73083 0 0 0
294.05165 0 0 0
275.48754 0 0 0
332.78875 0 0 0
296.24707 0 0 0
288.41222 0 0 0
291.989 0 0 0
301.71951 0 0 0
283.75393 0 0 0
280.47598 0 0 0
290.41829 0 0 0
277.42276 0 0 0
270.6473 0 0 0
288.89781 0 0 0
292.44317 0 0 0
262.81148 0 0 0
263.49503 0 0 0
281.08524 0 0 0
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