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_4307469
_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         'C27 H46 B Cu N7 O2 '
_chemical_formula_sum            'C27 H46 B Cu N7 O2'
_chemical_formula_weight         575.06
_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                 106.065(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.008(4)
_cell_length_b                   19.188(7)
_cell_length_c                   16.541(7)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    207.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3052(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24591
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.775
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5009
_refine_ls_R_factor_gt           0.0700
_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         0.0690
_reflns_number_gt                5009
_reflns_number_total             6929
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0619355-file001_2.cif
_cod_data_source_block           '_[Cu(L1)(ONO)]_(1)'
_cod_original_formula_sum        'C27 H46 B Cu N7 O2 '
_cod_database_code               4307469