Hydrido-sulfido-bridged triangular Os~3~ cluster compounds with different phosphine ligand substitution patterns
Flörke, Ulrich; Egold, Hans; Schraa, Markus; Acta Crystallographica Section C 56 (2000) 760–762; doi:10.1107/S0108270100004571

data_2011127
_publ_section_title
;
 Hydrido-sulfido-bridged triangular Os~3~ cluster compounds with
 different phosphine ligand substitution patterns
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              760
_journal_page_last               762
_journal_paper_doi               10.1107/S0108270100004571
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Os3 (C O)9 H (C6 H5 S) (C12 H23 P)]'
_chemical_formula_moiety         'C27 H29 O9 Os3 P S'
_chemical_formula_sum            'C27 H29 O9 Os3 P S'
_chemical_formula_weight         1131.13
_chemical_name_systematic
;
nonacarbonyl-1\k^3^C,2\k^3^C,3\k^3^C-dicyclohexylphosphine-3\kP-\m-hydrido-
1:2\k^2^H-\m-phenylthio-1:2\k^2^S-triangulo-triosmium
;
_space_group_IT_number           15
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_audit_creation_method           SHELXL-97
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_cell_angle_beta                 91.040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.893(3)
_cell_length_b                   9.010(2)
_cell_length_c                   33.399(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      37.96
_cell_measurement_theta_min      14.45
_cell_volume                     6286.2(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/NT
_computing_publication_material  SHELXTL/NT
_computing_structure_refinement  SHELXTL/NT
_computing_structure_solution    'SHELXTL/NT (Siemens, 1995)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            8816
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.263
_exptl_absorpt_correction_T_max  .375
_exptl_absorpt_correction_T_min  .146
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          .14
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_refine_diff_density_max         .909
_refine_diff_density_min         -.979
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7221
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .924
_refine_ls_R_factor_all          .103
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                4147
_reflns_number_total             7221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011127
_cod_database_fobs_code          2011127