Multifrequency EPR and redox reactivity investigations of a bis(mu-thiolato)-dicopper(II,II) complex.
Rammal, Wassim; Belle, Catherine; Béguin, Claude; Duboc, Carole; Philouze, Christian; Pierre, Jean-Louis; Le Pape, Laurent; Bertaina, Sylvain; Saint-Aman, Eric; Torelli, Stéphane; Inorganic chemistry 45 (2006) 10355–10362; doi:10.1021/ic0612606

data_4350574
_publ_section_title
;
 Multifrequency EPR and redox reactivity investigations of a
 bis(mu-thiolato)-dicopper(II,II) complex.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10355
_journal_page_last               10362
_journal_paper_doi               10.1021/ic0612606
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C26 H33 Cl Cu N2 O4.5 S2'
_chemical_formula_weight         608.68
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2004-07-09
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.627(1)
_cell_length_b                   23.776(1)
_cell_length_c                   22.477(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5679.2(8)
_computing_cell_refinement       'Enraf-Nonius Kappa CCD'
_computing_data_collection       'Enraf-Nonius Kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
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_diffrn_measurement_device_type  'Quantum CCD'
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.15209
_diffrn_reflns_av_sigmaI/netI    0.100
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       purple
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.0071
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                4822
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_reflns_threshold_expression     F>2.00\s(F)
_cod_data_source_file            ic0612606si20060707_100646.cif
_cod_data_source_block           (C26H33N2S2O(4.5)ClCu)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5679(1)
_cod_original_sg_symbol_H-M      'P b c n    '
_cod_original_formula_sum        'C26 H33 Cl Cu N2 O4.50 S2 '
_cod_database_code               4350574