63Cu NMR Spectroscopy of Copper(I) Complexes with Various Tridentate Ligands: CO as a Useful 63Cu NMR Probe for Sharpening 63Cu NMR Signals and Analyzing the Electronic Donor Effect of a Ligand
Masato Kujime; Takuya Kurahashi; Masaaki Tomura; Hiroshi Fujii; Inorganic Chemistry 46 (2007) 541–551; doi:10.1021/ic060745r

data_4306843
_publ_section_title
;
63Cu NMR Spectroscopy of Copper(I) Complexes with Various Tridentate
Ligands: CO as a Useful 63Cu NMR Probe for Sharpening 63Cu NMR Signals and
Analyzing the Electronic Donor Effect of a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              541
_journal_page_last               551
_journal_paper_doi               10.1021/ic060745r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H38 Cl5 Cu N6 O6'
_chemical_formula_weight         759.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.289(2)
_cell_length_b                   22.316(4)
_cell_length_c                   8.866(1)
_cell_measurement_temperature    173.2
_cell_volume                     3420.7(8)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_max 0.9091
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3334
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.061(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     390
_refine_ls_number_reflns         3322
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3252
_reflns_number_total             3322
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060745rsi20060502_034204.cif
_cod_data_source_block           iPr-TIC
_cod_original_cell_volume        3421(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C25 H38 Cl5 Cu N6 O6 '
_cod_database_code               4306843