Structural and Spectroscopic Characterization of Mononuclear Copper(I) Nitrosyl Complexes: End-on versus Side-on Coordination of NO to Copper(I)
Kiyoshi Fujisawa; Akira Tateda; Yoshitaro Miyashita; Ken-ichi Okamoto; Florian Paulat; V. K. K. Praneeth; Anna Merkle; Nicolai Lehnert; Journal of the American Chemical Society 130 (2008) 1205–1213; doi:10.1021/ja075071d

data_4107346
_publ_section_title
;
 Structural and Spectroscopic Characterization of Mononuclear Copper(I)
 Nitrosyl Complexes: End-on versus Side-on Coordination of NO to Copper(I)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1205
_journal_page_last               1213
_journal_paper_doi               10.1021/ja075071d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C31 H54 B Cl2 Cu N7 O '
_chemical_formula_sum            'C31 H54 B Cl2 Cu N7 O'
_chemical_formula_weight         686.08
_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                77.6840(4)
_cell_angle_beta                 87.7760(4)
_cell_angle_gamma                72.6690(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6066(2)
_cell_length_b                   10.5689(2)
_cell_length_c                   19.4575(2)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1841.80(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14892
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       platelet
_exptl_crystal_F_000             730.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.829
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6961
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                6961
_reflns_number_total             8278
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja075071d-file001_1.cif
_cod_data_source_block           CuL3NO_1_
_cod_original_formula_sum        'C31 H54 B Cl2 Cu N7 O '
_cod_database_code               4107346