Magnetic Properties and Redox Isomerism for 4,4'-Bis(semiquinone) Complexes of Copper
G. A. Abakumov; V. K. Cherkasov; V. I. Nevodchikov; V. A. Kuropatov; G. T. Yee; C. G. Pierpont; Inorganic Chemistry 40 (2001) 2434–2436; doi:10.1021/ic001449w

data_4319644
_publ_section_title
;
 Magnetic Properties and Redox Isomerism for 4,4'-Bis(semiquinone)
 Complexes of Copper
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2434
_journal_page_last               2436
_journal_paper_doi               10.1021/ic001449w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H34 Cu N2 O4'
_chemical_formula_weight         574.15
_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
_cell_angle_alpha                71.101(1)
_cell_angle_beta                 75.844(1)
_cell_angle_gamma                68.908(1)
_cell_formula_units_Z            4
_cell_length_a                   14.1735(2)
_cell_length_b                   16.5827(1)
_cell_length_c                   16.5985(2)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    176(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      8.3
_cell_volume                     3407.24(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      176(2)
_diffrn_measurement_device       'SMART CCD detector'
_diffrn_measurement_method       'phi and 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  0.1094
_diffrn_reflns_av_sigmaI/netI    0.1627
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30470
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       NA
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.927
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_obs          0.0613
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1591
_refine_ls_wR_factor_obs         0.1140
_reflns_number_observed          6182
_reflns_number_total             11942
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001449w.cif
_cod_data_source_block           (bpy)Cu(Cat-SQ)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3407.29(7)
_cod_database_code               4319644