Synthesis of the first non-carbonyl cisoid fulvalene complexes with an Ru–Ru bond bridged by thiolate ligands
Watanabe, Masanobu; Sato, Masaru; Kai, Masahiro; Dalton Transactions  (2003) 651–; doi:10.1039/b207928n

data_7012144
_publ_section_title
;
 Synthesis of the first non-carbonyl cisoid fulvalene complexes with an
 Ru--Ru bond bridged by thiolate ligands
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              651
_journal_paper_doi               10.1039/b207928n
_journal_year                    2003
_chemical_formula_moiety         'C34 H24 Cl4 Ru2 S4 '
_chemical_formula_sum            'C34 H24 Cl4 Ru2 S4'
_chemical_formula_weight         904.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.481(4)
_cell_angle_beta                 95.341(6)
_cell_angle_gamma                99.585(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1130(4)
_cell_length_b                   13.2430(10)
_cell_length_c                   19.248(2)
_cell_measurement_temperature    298
_cell_volume                     1695.4(2)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.05419
_diffrn_orient_matrix_UB_12      0.05688
_diffrn_orient_matrix_UB_13      0.04821
_diffrn_orient_matrix_UB_21      -0.13368
_diffrn_orient_matrix_UB_22      0.00842
_diffrn_orient_matrix_UB_23      0.00903
_diffrn_orient_matrix_UB_31      -0.00775
_diffrn_orient_matrix_UB_32      -0.05714
_diffrn_orient_matrix_UB_33      0.02527
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8318
_diffrn_reflns_theta_full        30.33
_diffrn_reflns_theta_max         30.33
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+7.7758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                7176
_reflns_number_total             7631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207928n.txt
_cod_data_source_block           compound_4c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1695.4(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C34 H24 Cl4 Ru2 S4 '
_cod_database_code               7012144