RuII Electron Transfer Systems Containing S-Donor Ligands
Cordélia S. Araújo; Michael G. B. Drew; Vítor Félix; Lorna Jack; João Madureira; Mike Newell; Sue Roche; Teresa M. Santos; Jim A. Thomas; Lesley Yellowlees; Inorganic Chemistry 41 (2002) 2250–2259; doi:10.1021/ic010882i

data_4317849
_publ_contact_author_address
;
Prof. V. Felix
Departamento de Quimica
Universidade de Aveiro
3810-193
Aveiro
Portugal
;
_publ_contact_author_email       'vfelix@dq.ua.pt or felix@itqb.unl.pt'
_publ_contact_author_fax         '[351]234 370 084'
_publ_contact_author_phone       '[351]234 370 729'
_publ_section_title
;
 RuII Electron Transfer Systems Containing S-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2250
_journal_page_last               2259
_journal_paper_doi               10.1021/ic010882i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H38 Cl4 N4 O4 Ru2 S6'
_chemical_formula_weight         934.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.929(14)
_cell_length_b                   13.514(17)
_cell_length_c                   11.299(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1669(4)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1999)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Mar-research Image Plate'
_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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4970
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.636
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+2.8404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                2091
_reflns_number_total             3040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010882i.cif
_cod_data_source_block           Complex3[{Ru([9]aneS3Cl}2(bpym)]Cl2.4H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.1145P)^2^+2.8404P] 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^)+(0.1145P)^2^+2.8404P] where P=(Fo^2^+2Fc^2^)/3'.

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

The following automatic conversions were performed:
data name '_publ_contact_author_adress' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4317849