Crystal structure of (2-(2-pyridine)-benzimidazole-κ 2 N,N′)-bis(1-phenylpyrazole-κ 2 C,N)iridium(III) hexafluorophosphate, C30H22F6IrN7P
Qian, Jun; Chen, Chunjie; Ma, Liang; Wang, Yida; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1229–1231; doi:10.1515/ncrs-2023-0421

data_8107710
_publ_section_title
;
 Crystal structure of (2-(2-pyridine)-benzimidazole-\k 2
 N,N&#x2032;)-bis(1-phenylpyrazole-\k 2 C,N)iridium(III)
 hexafluorophosphate, C30H22F6IrN7P
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1229
_journal_page_last               1231
_journal_paper_doi               10.1515/ncrs-2023-0421
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C30 H22 Ir N7, F6 P'
_chemical_formula_sum            'C30 H22 F6 Ir N7 P'
_chemical_formula_weight         817.71
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.623(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8876(3)
_cell_length_b                   32.8428(9)
_cell_length_c                   10.5010(3)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      68.430
_cell_measurement_theta_min      2.691
_cell_volume                     2937.08(16)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1754
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27100
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.691
_exptl_absorpt_coefficient_mu    9.968
_exptl_absorpt_correction_T_max  0.166
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.830
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0572
_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^)+29.7664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3683
_reflns_number_total             5184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0421_suppl_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        2937.07(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107710
_shelx_shelxl_version_number     2014/7