[(μ2-H)Ru3(CO)9{μ3-NS(O)MePh}]: An Electron-Deficient Trinuclear Cluster Containing a Chiral Sulfoximido Cap
Georg Süss-Fink; Gerd Rheinwald; Helen Stoeckli-Evans; Carsten Bolm; Daniel Kaufmann; Inorganic Chemistry 35 (1996) 3081–3082; doi:10.1021/ic960006i

data_4323829
_publ_section_title
;
 [(\m2-H)Ru3(CO)9{\m3-NS(O)MePh}]: An Electron-Deficient Trinuclear
 Cluster Containing a Chiral Sulfoximido Cap
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3081
_journal_page_last               3082
_journal_paper_doi               10.1021/ic960006i
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C16 H9 N O10 Ru3 S'
_chemical_formula_weight         710.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8910(10)
_cell_length_b                   12.8570(10)
_cell_length_c                   14.187(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      14
_cell_volume                     2168.9(4)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    'ZORTEP (Zsolnai and Pritzkow, 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'STOE-Siemens AED2'
_diffrn_measurement_method       omega/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3685
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.211
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       'triangular blocks'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+12.5635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0957
_refine_ls_wR_factor_obs         0.0873
_reflns_number_observed          3098
_reflns_number_total             3600
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960006i.cif
_cod_data_source_block           gr102a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+12.5635P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+12.5635P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323829