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_7012142
_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_compound_source        'Local laboratory'
_chemical_formula_moiety         'C65 H56 B2 Cl2 F8 O2 P2 Ru2 S2 '
_chemical_formula_sum            'C65 H56 B2 Cl2 F8 O2 P2 Ru2 S2'
_chemical_formula_weight         1441.889
_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     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.057(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8350(14)
_cell_length_b                   22.267(4)
_cell_length_c                   25.606(4)
_cell_measurement_temperature    298
_cell_volume                     6082.9(17)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.03288
_diffrn_orient_matrix_UB_12      -0.03965
_diffrn_orient_matrix_UB_13      0.01563
_diffrn_orient_matrix_UB_21      -0.07007
_diffrn_orient_matrix_UB_22      -0.00197
_diffrn_orient_matrix_UB_23      0.02073
_diffrn_orient_matrix_UB_31      -0.05344
_diffrn_orient_matrix_UB_32      -0.02181
_diffrn_orient_matrix_UB_33      -0.03029
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14871
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2911
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.12
_refine_diff_density_rms         0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.297
_refine_ls_goodness_of_fit_gt    1.137
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     735
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.240
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
' w = exp (  3.00 sin(\q)/\l^2^ )/ s^2^(Fo^2^) + 0.00200 * Fo^2^'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.277
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.098
_reflns_d_resolution_high        0.59
_reflns_d_resolution_low         2.51
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              -36
_reflns_number_gt                4446
_reflns_number_total             17358
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b207928n.txt
_cod_data_source_block           compound_3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
84 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6083.(2)
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C65 H56 B2 Cl2 F8 O2 P2 Ru2 S2 '
_cod_database_code               7012142