Crystal structure of poly[μ3-5-(4-(2,6-di(pyridine-2-yl)pyridine-4-yl)phenoxy)isophthalato-κ5 O:O′,O′′:N,N′,N′′cobalt(II)], C29H17CoN3O5
Liu, Xue-Guo; Yan, Wei-Hong; Xing, Xiao-Jing; Fan, Hui-Tao; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 625–627; doi:10.1515/ncrs-2017-0380

data_8106237
_publ_section_title
;
 Crystal structure of
 poly[\m3-5-(4-(2,6-di(pyridine-2-yl)pyridine-4-yl)phenoxy)isophthalato-\k5
 O:O&#x2032;,O&#x2032;&#x2032;:N,N&#x2032;,N&#x2032;&#x2032;cobalt(II)],
 C29H17CoN3O5
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              625
_journal_page_last               627
_journal_paper_doi               10.1515/ncrs-2017-0380
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C29 H17 Co N3 O5'
_chemical_formula_weight         546.39
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.544(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1893(6)
_cell_length_b                   13.9922(10)
_cell_length_c                   14.1772(7)
_cell_measurement_reflns_used    4654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7040
_cell_measurement_theta_min      3.5910
_cell_volume                     2212.6(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.288
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+2.9801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3200
_reflns_number_total             3902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0380_suppl.cif
_cod_data_source_block           c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106237
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              93620
_shelx_hkl_checksum              54279