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_4107347
_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         'C35 H56 Cl13 Cu N7 O5 '
_chemical_formula_sum            'C35 H56 Cl13 Cu N7 O5'
_chemical_formula_weight         1179.31
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   33.4238(17)
_cell_length_b                   15.7109(5)
_cell_length_c                   10.2231(4)
_cell_measurement_reflns_used    453
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5368.3(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.032
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34946
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             2420.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.462
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4514
_refine_ls_R_factor_gt           0.0677
_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         0.0948
_reflns_number_gt                4514
_reflns_number_total             6338
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja075071d-file001_2.cif
_cod_data_source_block           CuNOL3'ClO4_2
_cod_original_formula_sum        'C35 H56 Cl13 Cu N7 O5 '
_cod_database_code               4107347