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_7012141
_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         'C54 H50 F12 N4 P4 Ru2 '
_chemical_formula_sum            'C54 H50 F12 N4 P4 Ru2'
_chemical_formula_weight         1309.034
_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                83.319(6)
_cell_angle_beta                 103.008(7)
_cell_angle_gamma                104.474(8)
_cell_formula_units_Z            1
_cell_length_a                   9.1510(8)
_cell_length_b                   10.180(2)
_cell_length_c                   15.852(2)
_cell_measurement_temperature    298
_cell_volume                     1390.3(4)
_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 0.615
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01663
_diffrn_orient_matrix_UB_12      0.10117
_diffrn_orient_matrix_UB_13      -0.00516
_diffrn_orient_matrix_UB_21      0.10473
_diffrn_orient_matrix_UB_22      0.00649
_diffrn_orient_matrix_UB_23      -0.01137
_diffrn_orient_matrix_UB_31      -0.04735
_diffrn_orient_matrix_UB_32      -0.01445
_diffrn_orient_matrix_UB_33      -0.06421
_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       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6567
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+13.6800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                5731
_reflns_number_total             6024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207928n.txt
_cod_data_source_block           compond_2b
_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        1390.3(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C54 H50 F12 N4 P4 Ru2 '
_cod_database_code               7012141