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_2020609
_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) (C8 H9 O)]'
_chemical_formula_moiety         'C35 H31 B N6 Ni O'
_chemical_formula_sum            'C35 H31 B N6 Ni O'
_chemical_formula_weight         621.18
_chemical_name_systematic
(2,6-Dimethylphenolato-\k<i>O</i>)[hydrotris(3-phenylpyrazolyl-\k<i>N</i>^2^)borato]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
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_cell_angle_beta                 93.037(4)
_cell_angle_gamma                119.345(3)
_cell_formula_units_Z            4
_cell_length_a                   11.690(3)
_cell_length_b                   11.844(4)
_cell_length_c                   25.618(6)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.46
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_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)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         0.798
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8620
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0556P)^2^+0.0842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
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_reflns_number_gt                10889
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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_original_cell_volume        3081.1(14)
_cod_database_code               2020609
_cod_database_fobs_code          2020609
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.862
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