A Structural Strategy for Generating Rapid Electron-Transfer Kinetics in Copper(II/I) Systems
Ksenia Krylova; Chandrika P. Kulatilleke; Mary Jane Heeg; Cynthia A. Salhi; L. A. Ochrymowycz; D. B. Rorabacher; Inorganic Chemistry 38 (1999) 4322–4328; doi:10.1021/ic990365o

data_4322475
_publ_section_title
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 A Structural Strategy for Generating Rapid Electron-Transfer Kinetics in
 Copper(II/I) Systems
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4322
_journal_page_last               4328
_journal_paper_doi               10.1021/ic990365o
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H42 Cl2 Cu2 N2 O10 S8'
_chemical_formula_weight         973.06
_chemical_name_systematic
;
 ?
;
_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                68.3560(10)
_cell_angle_beta                 84.2980(10)
_cell_angle_gamma                61.1290(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5917(2)
_cell_length_b                   13.0020(3)
_cell_length_c                   14.9285(3)
_cell_measurement_reflns_used    7725
_cell_measurement_temperature    295(2)
_cell_volume                     1980.05(7)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       CCD
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11883
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.47
_diffrn_standards_interval_time  360
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0000(9)
_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_all   1.062
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7846
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         -9.982
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+1.7705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1985
_refine_ls_wR_factor_obs         0.1832
_reflns_number_observed          5904
_reflns_number_total             7849
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990365o_2.cif
_cod_data_source_block           ksen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+1.7705P] 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^)+(0.1153P)^2^+1.7705P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322475