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_4338479
_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_sum            'C29.5 H33 B N7 Ni O2.5'
_chemical_formula_weight         595.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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-97
_cell_angle_alpha                66.678(2)
_cell_angle_beta                 68.761(2)
_cell_angle_gamma                74.156(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1853(13)
_cell_length_b                   11.2043(13)
_cell_length_c                   13.4087(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1421.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.917
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17753
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.7958
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.520
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.520
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+7.7006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                6340
_reflns_number_total             6681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001655_si_002.cif
_cod_data_source_block           lu79as
_cod_depositor_comments
'Adding full bibliography for 4338477--4338479.cif.'
_cod_original_formula_sum        'C29.50 H33 B N7 Ni O2.50'
_cod_database_code               4338479