New Class of Ruthenium Sulfide Clusters: Ru4S6(PPh3)4, Ru5S6(PPh3)5, and Ru6S8(PPh3)6
Amanda L. Eckermann; Markus Wunder; Dieter Fenske; Thomas B. Rauchfuss; Scott R. Wilson; Inorganic Chemistry 41 (2002) 2004–2006; doi:10.1021/ic0255104

data_4317901
_publ_contact_author
; 
Thomas B. Rauchfuss 
University of Illinois 
School of Chemical Sciences 
600 South Mathews Avenue Box 12-6 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       rauchfuz@uiuc.edu
_publ_contact_author_fax         '1  217 333 2685'
_publ_contact_author_phone       '1  217 333 7355'
_publ_section_title
;
 New Class of Ruthenium Sulfide Clusters: Ru4S6(PPh3)4, Ru5S6(PPh3)5, and
 Ru6S8(PPh3)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2004
_journal_page_last               2006
_journal_paper_doi               10.1021/ic0255104
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C108 H90 P6 Ru6 S8, 3(C H2 Cl2)'
_chemical_formula_sum            'C111 H96 Cl6 P6 Ru6 S8'
_chemical_formula_weight         2691.30
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2001-12-18   text and data added ale 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.156(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.146(7)
_cell_length_b                   19.546(10)
_cell_length_c                   19.219(10)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.9
_cell_volume                     5195(5)
_computing_cell_refinement       'SAINT V5 (Bruker, 1998)'
_computing_data_collection       'SMART V5 (Bruker, 1998)'
_computing_data_reduction        'SAINT V5 (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V5 (Bruker, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL V5 (Bruker, 1998)'
_computing_structure_solution    'SHELXTL V5 (Bruker, 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  p03oa
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43419
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  328
_diffrn_standards_number         841
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.8509
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       prism
_exptl_crystal_F_000             2692
_exptl_crystal_id                p03oa
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
thin glass fiber with the (1 0 0) scattering planes roughly normal 
to the spindle axis. 
;
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                7910
_reflns_number_total             9385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255104_s1_1.cif
_cod_data_source_block           p03oa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4317901