Crystal structure of catena-poly[(μ 2-1,4-di(pyridin-4-yl)benzene-κ 2 N:N′)-(4-bromobenzoate-κ 2 O:O′)-(μ-2-bromobenzoate-κ 2 O,O′)nickel(II)] – water (2/1), C30H21Br2N2NiO4.5
Bao, Xiaobo; Tian, Chongchong; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1043–1045; doi:10.1515/ncrs-2023-0276

data_8107655
_publ_section_title
;
 Crystal structure of catena-poly[(\m 2-1,4-di(pyridin-4-yl)benzene-\k 2
 N:N&#x2032;)-(4-bromobenzoate-\k 2 O:O&#x2032;)-(\m-2-bromobenzoate-\k 2
 O,O&#x2032;)nickel(II)]&#x00A0;-- water (2/1), C30H21Br2N2NiO4.5
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1043
_journal_page_last               1045
_journal_paper_doi               10.1515/ncrs-2023-0276
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C30 H21 Br2 N2 Ni O4.50'
_chemical_formula_sum            'C30 H21 Br2 N2 Ni O4.5'
_chemical_formula_weight         700.02
_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   mixed
_cell_angle_alpha                109.049(3)
_cell_angle_beta                 92.619(3)
_cell_angle_gamma                108.533(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7895(17)
_cell_length_b                   13.167(3)
_cell_length_c                   14.067(3)
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.73
_cell_volume                     1438.6(5)
_computing_cell_refinement       'APEX2-2008 [1]'
_computing_data_collection       'APEX2-2008 [1]'
_computing_data_reduction        'SAINT- 2008 [1]'
_computing_molecular_graphics    'SHELXTL [2]'
_computing_publication_material  'SHELXTL [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'Bruker SHELXTL [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7392
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008 [1]'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0300P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3172
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0276_suppl_001.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C30 H21 Br2 N2 Ni O4.50'
_cod_database_code               8107655
_shelx_estimated_absorpt_t_min   0.542
_shelx_estimated_absorpt_t_max   0.622
_shelx_res_checksum              67837
_shelx_hkl_checksum              10218