Synthesis and Spectroscopic Characterization of Copper(II)-Nitrito Complexes with Hydrotris(pyrazolyl)borate and Related Coligands
Nicolai Lehnert; Ursula Cornelissen; Frank Neese; Tetsuya Ono; Yuki Noguchi; Ken-ichi Okamoto; Kiyoshi Fujisawa; Inorganic Chemistry 46 (2007) 3916–3933; doi:10.1021/ic0619355

data_4307470
_publ_section_title
;
Synthesis and Spectroscopic Characterization of Copper(II)-Nitrito
Complexes with Hydrotris(pyrazolyl)borate and Related Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3916
_journal_page_last               3933
_journal_paper_doi               10.1021/ic0619355
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H52 B Cu N7 O2 '
_chemical_formula_sum            'C30 H52 B Cu N7 O2'
_chemical_formula_weight         617.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.125(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.494(3)
_cell_length_b                   17.488(5)
_cell_length_c                   20.792(6)
_cell_measurement_reflns_used    421
_cell_measurement_temperature    207.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3299.1(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25984
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.384
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5704
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0000
_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         0.0420
_reflns_number_gt                5704
_reflns_number_total             7471
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0619355-file001_3.cif
_cod_data_source_block           '_[Cu(L3)(ONO)]_(2)'
_cod_original_cell_volume        3298.9(17)
_cod_original_formula_sum        'C30 H52 B Cu N7 O2 '
_cod_database_code               4307470