Copper Chemistry of β-Diketiminate Ligands: Monomer/Dimer Equilibria and a New Class of Bis(μ-oxo)dicopper Compounds
Douglas J. E. Spencer; Anne M. Reynolds; Patrick L. Holland; Brian A. Jazdzewski; Carole Duboc-Toia; Laurent Le Pape; Seiji Yokota; Yoshimitsu Tachi; Shinobu Itoh; William B. Tolman; Inorganic Chemistry 41 (2002) 6307–6321; doi:10.1021/ic020369k

data_4318909
_publ_section_title
;
 Copper Chemistry of \b-Diketiminate Ligands: Monomer/Dimer Equilibria and
 a New Class of Bis(\m-oxo)dicopper Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6307
_journal_page_last               6321
_journal_paper_doi               10.1021/ic020369k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C42 H50 Cu2 N6 O6 '
_chemical_formula_sum            'C42 H50 Cu2 N6 O6'
_chemical_formula_weight         861.99
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4089(6)
_cell_length_b                   8.0931(2)
_cell_length_c                   24.2109(7)
_cell_measurement_reflns_used    57995
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     4194.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9618
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   International_Tables
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       -296.8(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3128
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                2905
_reflns_number_total             5386
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020369k_5.cif
_cod_data_source_block           '_1014_____________________'
_cod_original_formula_sum        'C42 H50 Cu2 N6 O6 '
_cod_database_code               4318909