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_4318907
_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        'Doug Spencer'
_chemical_formula_moiety         'C37 H42 Cu F6 N3'
_chemical_formula_sum            'C37 H42 Cu F6 N3'
_chemical_formula_weight         706.28
_chemical_name_common            01169
_chemical_name_systematic
;

  [3,5(CF3)2Ph(H2LiPr)Cu(MeCN)]

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.998(3)
_cell_angle_beta                 95.087(3)
_cell_angle_gamma                94.424(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4815(18)
_cell_length_b                   13.068(3)
_cell_length_c                   14.499(3)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.042
_cell_measurement_theta_min      4.940
_cell_volume                     1769.0(6)
_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 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemenns SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0583
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6219
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+1.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                4541
_reflns_number_total             6219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020369k_3.cif
_cod_data_source_block           01169
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318907