Crystal structure of bis(μ2-3-formyl-5-methoxy-2-oxidobenzoato-κ3 O,O′:O′)-hexapyridine-dicadmium(II) – pyridine (1/1), C53H47Cd2N7O10
Niu, Xue L.; Yang, Hua; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 927–929; doi:10.1515/ncrs-2018-0108

data_8106349
_publ_section_title
;
 Crystal structure of bis(\m2-3-formyl-5-methoxy-2-oxidobenzoato-\k3
 O,O&#x2032;:O&#x2032;)-hexapyridine-dicadmium(II) -- pyridine (1/1),
 C53H47Cd2N7O10
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              927
_journal_page_last               929
_journal_paper_doi               10.1515/ncrs-2018-0108
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C52 H47 Cd2 N7 O10'
_chemical_formula_weight         1154.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                109.879(2)
_cell_angle_beta                 97.8940(10)
_cell_angle_gamma                92.2010(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6670(9)
_cell_length_b                   10.5089(11)
_cell_length_c                   13.2081(12)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.958
_cell_measurement_theta_min      2.827
_cell_volume                     1244.7(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.972
_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  0.0219
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6240
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.487
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       massive
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0426P)^2^+0.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3347
_reflns_number_total             4290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0108_suppl.cif
_cod_data_source_block           g
_cod_database_code               8106349
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.852
_shelxl_version_number           2014/6
_shelx_res_checksum              64570
_shelx_hkl_checksum              37480