Crystal structure of bis(μ 2-2-chlorobenzoato-κ3 O,O′:O′)-(2-chlorobenzoato-κO)-(2-chlorobenzoato-κO,O′)-bis(1,10-phenanthroline-κ2 N,N′)-dicadmium(II) monohydrate, C52H36Cd2Cl4N4O10
Liu, Chao; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 787–789; doi:10.1515/ncrs-2017-0040

data_8106679
_publ_section_title
;
 Crystal structure of bis(\m 2-2-chlorobenzoato-\k3
 O,O&#x2032;:O&#x2032;)-(2-chlorobenzoato-\kO)-(2-chlorobenzoato-\kO,O&#x2032;)-bis(1,10-phenanthroline-\k2
 N,N&#x2032;)-dicadmium(II) monohydrate, C52H36Cd2Cl4N4O10
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              787
_journal_page_last               789
_journal_paper_doi               10.1515/ncrs-2017-0040
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C52 H36 Cd2 Cl4 N4 O10'
_chemical_formula_weight         1243.45
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.3270(10)
_cell_angle_beta                 74.5430(10)
_cell_angle_gamma                70.7030(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3651(8)
_cell_length_b                   12.9707(10)
_cell_length_c                   18.7281(14)
_cell_measurement_reflns_used    5850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.46
_cell_volume                     2497.1(3)
_computing_cell_refinement       APEX2-2005
_computing_data_collection       APEX2-2005
_computing_data_reduction        'SAINT-2005 '
_computing_molecular_graphics    'SHELXTL-2008 [15]'
_computing_publication_material  'SHELXTL-2008 [15]'
_computing_structure_refinement  'SHELXTL-2008 [15]'
_computing_structure_solution    'SHELXTL-2008 [15]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13176
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.629
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6947
_reflns_number_total             8786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0040_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               8106679