Crystal structure of aqua (5,5′-dicarboxy-(1,1′-biphenyl)-2,3′-dicarboxylato-κO) bis(1,10-phenanthroline-κ2 N,N′)cadmium monohydrate, C40H28CdN4O10
Yao, Li-Ping; Zhao, Yan; Zhang, Rui; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1017–1019; doi:10.1515/ncrs-2016-0030

data_8107082
_publ_section_title
;
 Crystal structure of aqua
 (5,5&#x2032;-dicarboxy-(1,1&#x2032;-biphenyl)-2,3&#x2032;-dicarboxylato-\kO)
 bis(1,10-phenanthroline-\k2 N,N&#x2032;)cadmium monohydrate,
 C40H28CdN4O10
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1017
_journal_page_last               1019
_journal_paper_doi               10.1515/ncrs-2016-0030
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C40 H27 Cd N4 O9.5'
_chemical_formula_weight         828.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90.5280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5953(8)
_cell_length_b                   22.1448(17)
_cell_length_c                   16.3937(13)
_cell_measurement_temperature    296(2)
_cell_volume                     3483.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.546
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.694
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     501
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4369
_reflns_number_total             6493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0030_suppl.cif
_cod_data_source_block           A
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H27 Cd N4 O9.50'
_cod_database_code               8107082
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              93278
_shelx_hkl_checksum              49837