Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi; Inorganic Chemistry 44 (2005) 325–335; doi:10.1021/ic049814x

data_4308440
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36.75 H54.50 B Cl0.50 F5 N6 Ni S '
_chemical_formula_sum            'C36.75 H54.5 B Cl0.5 F5 N6 Ni S'
_chemical_formula_weight         794.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.623(8)
_cell_angle_beta                 80.841(9)
_cell_angle_gamma                68.873(7)
_cell_formula_units_Z            4
_cell_length_a                   9.417(2)
_cell_length_b                   17.684(5)
_cell_length_c                   27.748(8)
_cell_measurement_reflns_used    744
_cell_measurement_temperature    184.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     4217.4(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9886
_diffrn_measured_fraction_theta_max 0.9886
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34566
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998)  Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1678.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.553
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         13409
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                13409
_reflns_number_total             19108
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049814xsi20041011_033639_5.cif
_cod_data_source_block           '[NiL(SC6F5)]'
_cod_original_cell_volume        4217.3(19)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36.75 H54.50 B Cl0.50 F5 N6 Ni S '
_cod_database_code               4308440