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_7012146
_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         'C40 H50 F6 P2 Ru2 S3 '
_chemical_formula_sum            'C40 H50 F6 P2 Ru2 S3'
_chemical_formula_weight         1005.108
_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_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.769(3)
_cell_angle_beta                 87.894(4)
_cell_angle_gamma                72.83(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8940(9)
_cell_length_b                   12.4920(10)
_cell_length_c                   17.162(2)
_cell_measurement_temperature    298
_cell_volume                     2180.0(6)
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_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       'DIP Image plate'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.08
_refine_diff_density_rms         0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.568
_refine_ls_goodness_of_fit_gt    1.294
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.142
_refine_ls_R_factor_gt           0.081
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
; 
w = exp (  5.00 sin(\q)/\l^2^ )/ s^2^(Fo^2^) + 0.00100 * Fo^2^
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.152
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.135
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         2.90
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                4105
_reflns_number_total             8775
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b207928n.txt
_cod_data_source_block           compound_6b
_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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2180.0(4)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C40 H50 F6 P2 Ru2 S3 '
_cod_database_code               7012146