Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides
Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G.; Acta Crystallographica Section C 72 (2016) 791–796; doi:10.1107/S2053229616001789

data_2020612
_publ_section_title
;
 Steric and electronic factor comparisons in
 hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides
;
_journal_coeditor_code           FO3002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              791
_journal_page_last               796
_journal_paper_doi               10.1107/S2053229616001789
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C27 H23 B N6) Cl (C9 H8 N2)], C H Cl3'
_chemical_formula_moiety         'C36 H31 B N8 Ni, C H Cl3'
_chemical_formula_sum            'C37 H31 B Cl4 N8 Ni'
_chemical_formula_weight         799.02
_chemical_name_systematic
'Chlorido[hydrotris(3-phenylpyrazolyl-\k<i>N</i>^2^)borato](3-phenyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II) chloroform monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.223(2)
_cell_angle_beta                 81.483(2)
_cell_angle_gamma                67.810(2)
_cell_formula_units_Z            2
_cell_length_a                   11.941(2)
_cell_length_b                   11.986(2)
_cell_length_c                   14.034(2)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.85
_cell_volume                     1825.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2002)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         1.850
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9015
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0921P)^2^+1.5915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                7153
_reflns_number_total             9015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fo3002sup1.cif
_cod_data_source_block           cpd2
_cod_depositor_comments
'Adding full bibliography for 2020609--2020613.cif.'
_cod_original_cell_volume        1825.0(5)
_cod_database_code               2020612
_cod_database_fobs_code          2020612
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.849
_shelx_hkl_checksum              68950
_shelx_res_checksum              38178