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_4322476
_publ_section_title
;
 A Structural Strategy for Generating Rapid Electron-Transfer Kinetics in
 Copper(II/I) Systems
;
_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 H22 Cl2 Cu O11 S4'
_chemical_formula_weight         580.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.11(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.774(2)
_cell_length_b                   8.485(5)
_cell_length_c                   16.508(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      20
_cell_volume                     2047.0(19)
_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 R3'
_diffrn_measurement_method       'theta-2theta 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4250
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        .04
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  .79
_exptl_absorpt_correction_T_min  .75
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0008(4)
_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   1.001
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         -0.130
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.0998
_reflns_number_observed          2163
_reflns_number_total             3333
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990365o_3.cif
_cod_data_source_block           doc2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0521P)^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^)+(0.0521P)^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        2047.0(17)
_cod_database_code               4322476