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_4318908
_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_compound_source        'Nermeen Aboelella'
_chemical_formula_moiety         'C50 H66 Cl2 Cu2 N4'
_chemical_formula_sum            'C50 H66 Cl2 Cu2 N4'
_chemical_formula_weight         921.05
_chemical_name_common            01193
_chemical_name_systematic        '[(Me2LEt2)CuCl]2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6615(9)
_cell_length_b                   12.5107(8)
_cell_length_c                   15.1162(10)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.74
_cell_volume                     2438.6(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18235
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.868551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.9437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3794
_reflns_number_total             4299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020369k_4.cif
_cod_data_source_block           01193
_cod_database_code               4318908