Crystal structure of cesium 3,4,5-trihydroxybenzoate dihydrate, Cs [C~7~H~5~O~5~] · 2H~2~O
Hu, M.-C.; Wang, X.-H.; Jiang, Y.-C.; Li, S.-N.; Yang, Z.-Q.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 157–158; doi:

data_8102122
_publ_section_title
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Crystal structure of cesium 3,4,5-trihydroxybenzoate dihydrate, Cs
[C~7~H~5~O~5~] &#x00B7; 2H~2~O
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               158
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C7 H8 Cs O6.5, 0.5(H2 O)'
_chemical_formula_structural     'Cs[C7H5O5] &#x00B7; 2H2O'
_chemical_formula_sum            'C7 H9 Cs O7'
_chemical_formula_weight         338.05
_chemical_name_common            'cesium gallate dihydrate'
_chemical_name_systematic
; 
cesium 3,4,5-trihydroxybenzoate dihydrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3283(14)
_cell_length_b                   9.0329(7)
_cell_length_c                   13.1898(10)
_cell_measurement_reflns_used    3914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.56
_cell_volume                     2003.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006) [7]'
_computing_data_collection       'APEX2 (Bruker, 2006) [7]'
_computing_data_reduction        'SAINT (Bruker, 2005) [8]'
_computing_molecular_graphics
'XSHELL (Bruker Nonius, 2004) [10] and DIAMOND (Brandendurg, 2001) [11]'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) [9]'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) [9]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4851
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  0.3689
_exptl_absorpt_correction_T_min  0.2765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004) [6]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                1666
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2005.cff
_cod_data_source_block           xb1189
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102122