Dicopper(i,i) and delocalized mixed-valent dicopper(i,ii) complexes of a sterically hindered carboxylate ligand
Hagadorn, John R.; Zahn, Theresa I.; Que, Jr., Lawrence; Tolman, William B.; Dalton Transactions  (2003) 1790–; doi:10.1039/b301154b

data_7012782
_publ_section_title
;
 Dicopper(i,i) and delocalized mixed-valent dicopper(i,ii) complexes of
 a sterically hindered carboxylate ligand
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_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1790
_journal_paper_doi               10.1039/b301154b
_journal_year                    2003
_chemical_compound_source        'John R. Hagadorn'
_chemical_formula_moiety         'C62 H74 Cu2 O7, Cl O4'
_chemical_formula_sum            'C62 H74 Cl Cu2 O11'
_chemical_formula_weight         1157.74
_chemical_name_common            ((Mes2ArCO2)2Cu2(THF)3)ClO4
_chemical_name_systematic
;
[(Mes2ArCO2)2Cu2(THF)3]ClO4
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0070(11)
_cell_length_b                   24.1849(14)
_cell_length_c                   25.3555(15)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.028
_cell_measurement_theta_min      2.439
_cell_volume                     11655.5(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67759
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_exptl_crystal_preparation       THF/pentane
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13335
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+55.2519P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                9504
_reflns_number_total             13335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301154b.txt
_cod_data_source_block           I_b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7012782