Crystal structure of hexaaqua-bis(1,1'-biphenyl-2,2',6,6'-tetracarboxylic acid)cadmium(II) tetrahydrate, [Cd(H2O)6](C16H9O8)2 · 4H2O
Chong Zhen Mei; Peng Zhang; Wen Wen Shan; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 383–; doi:

data_8103182
_publ_section_title
;
 Crystal structure of hexaaqua-bis(1,1'-biphenyl-2,2',6,6'-tetracarboxylic
 acid)cadmium(II) tetrahydrate, [Cd(H2O)6](C16H9O8)2 &#x00B7; 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              383
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         '2(C16 H9 O8), Cd H12 O6, 4(H2 O)'
_chemical_formula_sum            'C32 H38 Cd O26'
_chemical_formula_weight         951.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-02-25 # Formatted by publCIF
;
_cell_angle_alpha                65.374(2)
_cell_angle_beta                 87.066(3)
_cell_angle_gamma                76.325(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0610(11)
_cell_length_b                   10.8567(14)
_cell_length_c                   12.2892(16)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.650
_cell_measurement_theta_min      2.1505
_cell_volume                     948.6(2)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)[8]'
_computing_data_reduction        'SAINT(Bruker, 2009)[8]'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)[9]'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)[11]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[10]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[8]'
_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 APEX II CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5229
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9053
_exptl_absorpt_correction_T_min  0.8879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                2910
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3478.cff
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103182