Structure and Spectroscopic Properties of Nickel Benzazolate Complexes with Hydrotris(pyrazolyl)borate Ligand.
López-Banet, Luisa; Santana, M. Dolores; Piernas, María José; García, Gabriel; Cerezo, Javier; Requena, Alberto; Zúñiga, José; Pérez, José; García, Luís; Inorganic chemistry 53 (2014) 5502–5514; doi:10.1021/ic5001655

data_4338478
_publ_section_title
;
 Structure and Spectroscopic Properties of Nickel Benzazolate Complexes
 with Hydrotris(pyrazolyl)borate Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5502
_journal_page_last               5514
_journal_paper_doi               10.1021/ic5001655
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H31 B N8 Ni O'
_chemical_formula_sum            'C28 H31 B N8 Ni O'
_chemical_formula_weight         565.13
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9112(7)
_cell_length_b                   15.7485(15)
_cell_length_c                   11.4334(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1358.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16612
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.8171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                6232
_reflns_number_total             6415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001655_si_001.cif
_cod_data_source_block           lu167s
_cod_depositor_comments
'Adding full bibliography for 4338477--4338479.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4338478