Linear-Type S-Bridged Triruthenium Complexes with Aliphatic Aminothiolate Ligands: Synthesis, Characterization, and Properties
Matsuura, Noriyuki; Igashira-Kamiyama, Asako; Kawamoto, Tatsuya; Konno, Takumi; Inorganic Chemistry 45 (2006) 401–408; doi:10.1021/ic0515002

data_4331759
_publ_contact_author
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     Takumi Konno
  Department of Chemistry, Graduate School of Science, Osaka University, 
Toyonaka, Osaka, 560-0043, Japan
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_publ_section_title
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 Linear-Type S-Bridged Triruthenium Complexes with Aliphatic Aminothiolate
 Ligands:&#x00A0; Synthesis, Characterization, and Properties
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_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              401
_journal_page_last               408
_journal_paper_doi               10.1021/ic0515002
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H43 N9 O12.5 Ru3 S6'
_chemical_formula_weight         1009.12
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.77(5)
_cell_angle_beta                 69.73(5)
_cell_angle_gamma                71.59(3)
_cell_formula_units_Z            2
_cell_length_a                   11.482(13)
_cell_length_b                   12.397(16)
_cell_length_c                   13.221(10)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     1606(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14941
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0744P)^2^+10.6306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                5748
_reflns_number_total             7159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0515002sup1.cif
_cod_data_source_block           '[2b](NO3)3*3.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H43 N9 O12.50 Ru3 S6'
_cod_database_code               4331759