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_4322474
_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            'C10 H18 O S4'
_chemical_formula_weight         282.48
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   15.211(2)
_cell_length_b                   8.5113(9)
_cell_length_c                   20.548(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      20
_cell_volume                     2660.3(6)
_computing_cell_refinement       Siemens
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        Siemens
_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 P3'
_diffrn_measurement_method       '2-theta scans'
_diffrn_radiation_monochromator  Ni
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2020
_diffrn_reflns_theta_max         55.02
_diffrn_reflns_theta_min         6.34
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.344
_exptl_absorpt_correction_T_max  0.061
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       'rectangular rods'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0016(2)
_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   0.932
_refine_ls_goodness_of_fit_obs   0.969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      0.969
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         -0.257
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+5.2588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1435
_refine_ls_wR_factor_obs         0.1297
_reflns_number_observed          1458
_reflns_number_total             1668
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990365o_1.cif
_cod_data_source_block           sol2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+5.2588P] 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^)+(0.0983P)^2^+5.2588P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322474