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_2020611
_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) (C4 H8 O)], C4 H8 O'
_chemical_formula_moiety         'C37 H35 B N6 Ni O2, C4 H8 O'
_chemical_formula_sum            'C41 H43 B N6 Ni O3'
_chemical_formula_weight         737.33
_chemical_name_systematic
;[Hydrotris(3-phenylpyrazolyl-\k<i>N</i>^2^)borato](phenolato-\k<i>O</i>)(tetrahydrofuran-\k<i>O</i>)nickel(II)
tetrahydrofuran monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.868(4)
_cell_length_b                   11.985(4)
_cell_length_c                   28.705(8)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.63
_cell_volume                     3739(2)
_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 0.999
_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  0.0350
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51136
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.244
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details
;
Flack x determined using 3794 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.020(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0509P)^2^+0.3758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                8901
_reflns_number_total             9233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fo3002sup1.cif
_cod_data_source_block           cpd6
_cod_depositor_comments
'Adding full bibliography for 2020609--2020613.cif.'
_cod_database_code               2020611
_cod_database_fobs_code          2020611
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              43060
_shelx_res_checksum              9841