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_2020613
_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 H22 B N6) (C6 H5 O)]'
_chemical_formula_sum            'C33 H27 B N6 Ni O'
_chemical_formula_weight         593.12
_chemical_name_systematic
'[Hydrotris(3-phenylpyrazolyl-\k<i>N</i>^2^)borato](phenolato-\k<i>O</i>)nickel(II)'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.484(9)
_cell_angle_beta                 78.356(6)
_cell_angle_gamma                87.112(9)
_cell_formula_units_Z            2
_cell_length_a                   8.505(5)
_cell_length_b                   13.071(8)
_cell_length_c                   13.531(8)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.58
_cell_volume                     1448.4(15)
_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 1.000
_diffrn_measured_fraction_theta_max 0.945
_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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19340
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_min         1.585
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
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_refine_diff_density_max         1.519
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0470P)^2^+7.1069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                6452
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020609--2020613.cif.'
_cod_database_code               2020613
_cod_database_fobs_code          2020613
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              75014
_shelx_res_checksum              59759