Novel Ligand-Unsupported Diruthenium Compounds, [Ru2(Cl4Cat)4]n- (Cl4Cat = Tetrachlorocatecholate; n=2 and 3)
Mitsuru Kondo; Mayumi Hamatani; Susumu Kitagawa; Cortlandt G. Pierpont; Kei Unoura; Journal of the American Chemical Society 120 (1998) 455–456; doi:10.1021/ja973664q

data_4116671
_publ_section_title
;
 Novel Ligand-Unsupported Diruthenium Compounds, [Ru2(Cl4Cat)4]n- (Cl4Cat
 = Tetrachlorocatecholate; n=2 and 3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              455
_journal_page_last               456
_journal_paper_doi               10.1021/ja973664q
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C56 H70 Cl16 Na3 O19 Ru2'
_chemical_formula_weight         1885.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Aug 18 19:38:00 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                93.50(2)
_cell_angle_beta                 101.26(2)
_cell_angle_gamma                108.38(2)
_cell_formula_units_Z            2
_cell_length_a                   20.428(7)
_cell_length_b                   21.657(6)
_cell_length_c                   9.443(1)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3
_cell_volume                     3854.3(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.132
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10820
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       column
_exptl_crystal_F_000             1902.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     865
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0543
_refine_ls_shift/esd_max         0.2060
_refine_ls_shift/esd_mean        0.0100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          6767
_reflns_number_total             10820
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja973664q_1.cif
_cod_data_source_block           Na3[Ru2(Cl4Cat)4(thf)].7THF.3H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' 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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3854(1)
_cod_original_sg_symbol_Hall     P-1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C56 H70 Cl16 Na3 O19 Ru2 '
_cod_database_code               4116671