Crystal structure of chlorido{hydridotris[3-phenyl-5-methylpyrazol-1-yl-κN 3]borato}copper(II), C30H28BClCuN6
Fujisawa, Kiyoshi; Shimizu, Masaya; Tiekink, Edward R. T.; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 135–138; doi:10.1515/ncrs-2020-0410

data_8104903
_publ_section_title
;
 Crystal structure of
 chlorido{hydridotris[3-phenyl-5-methylpyrazol-1-yl-\kN
 3]borato}copper(II), C30H28BClCuN6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               138
_journal_paper_doi               10.1515/ncrs-2020-0410
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C30 H28 B Cl Cu N6'
_chemical_formula_sum            'C30 H28 B Cl Cu N6'
_chemical_formula_weight         582.38
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.7850(10)
_cell_angle_beta                 116.664(3)
_cell_angle_gamma                97.5130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.549(3)
_cell_length_b                   12.321(3)
_cell_length_c                   12.348(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1361.3(7)
_computing_cell_refinement       'CrystalClear-SM Expert [2]'
_computing_data_collection       'CrystalClear-SM Expert [2]'
_computing_data_reduction        'CrystalClear-SM Expert [2]'
_computing_molecular_graphics    'ORTEP-3 for Windows [5]'
_computing_publication_material  'SHELXL-2018/3 [4]'
_computing_structure_refinement  'SHELXL-2018/3 [4]'
_computing_structure_solution    'SIR2008 [3]'
_diffrn_ambient_temperature      197(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11245
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.254
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB [1]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       slab
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0486P)^2^+0.2209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4903
_reflns_number_total             6149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0410_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8104903
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.955