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_7012145
_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         'C58 H48 B2 F8 O2 P2 Ru2 S2 '
_chemical_formula_sum            'C58 H48 B2 F8 O2 P2 Ru2 S2'
_chemical_formula_weight         1278.842
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.024(2)
_cell_angle_beta                 97.434(2)
_cell_angle_gamma                107.514(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5000(5)
_cell_length_b                   14.0460(7)
_cell_length_c                   20.3850(10)
_cell_measurement_temperature    298
_cell_volume                     2824.0(2)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\q \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10295
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.526
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1856P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2700
_reflns_number_gt                7168
_reflns_number_total             10295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207928n.txt
_cod_data_source_block           compound_5a
_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        2824.0(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C58 H48 B2 F8 O2 P2 Ru2 S2 '
_cod_database_code               7012145