Binuclear 1,2,4,5-Tetraimino-3,6-diketocyclohexane Bis[bis(Bipyridine)ruthenium(II)] Redox Series
Hitoshi Masui; Assunta L. Freda; Michael C. Zerner; A. B. P. Lever; Inorganic Chemistry 39 (2000) 141–152; doi:10.1021/ic980826q

data_4300000
_publ_section_title
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Binuclear 1,2,4,5-Tetraimino-3,6-diketocyclohexane
Bis[bis(Bipyridine)ruthenium(II)] Redox Series
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141
_journal_page_last               152
_journal_paper_doi               10.1021/ic980826q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C46 H42 Cl4 N12 O21 Ru2'
_chemical_formula_weight         1442.86
_chemical_name_systematic
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Bis[bis(bipyridine)ruthenium(II)]1,2,4,5-Tetramino 3,6-Diketocyclohexane 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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                105.17(3)
_cell_angle_beta                 99.62(3)
_cell_angle_gamma                100.51(3)
_cell_formula_units_Z            1
_cell_length_a                   8.484(2)
_cell_length_b                   10.910(2)
_cell_length_c                   16.026(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1371.1(6)
_computing_cell_refinement       'Siemens xscans'
_computing_data_collection       'Siemens xscans'
_computing_data_reduction        'Siemens xscans'
_computing_molecular_graphics    'Shelxtl XP'
_computing_publication_material  'Shelxtl xtext'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/v'
_diffrn_measurement_method       '2\q/\w 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4649
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   None
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      0.05
_exptl_crystal_description       Plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.8
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    'Riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         -0.104
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+1.1919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1389
_refine_ls_wR_factor_obs         0.1264
_reflns_number_observed          2935
_reflns_number_total             3588
_reflns_observed_criterion       >2sigma(I)
_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^)+(0.0807P)^2^+1.1919P] 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^)+(0.0807P)^2^+1.1919P] 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_original_cell_volume        1371.1(5)
_cod_database_code               4300000