A new two-strand chain cluster: the synthesis and characterisation of [Os3(CO)11{μ3-η4-(C4H3S)C2C2(C4H3S)}] †
Adams, Christopher J.; Clarke, Lionel P.; Martín-Castro, Ana M.; Raithby, Paul R.; Shields, Gregory P.; Journal of the Chemical Society, Dalton Transactions  (2000) 4015–; doi:10.1039/b006696f

data_7010185
_publ_section_title
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 A new two-strand chain cluster: the synthesis and characterisation of
 [Os3(CO)11{\m3-\h4-(C4H3S)C2C2(C4H3S)}]&#x200A;&#x2020;
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4015
_journal_paper_doi               10.1039/b006696f
_journal_year                    2000
_chemical_formula_sum            'C23 H6 O11 Os3 S2'
_chemical_formula_weight         1093.00
_chemical_name_systematic
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 ?
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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.15(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.071(4)
_cell_length_b                   21.964(12)
_cell_length_c                   16.564(10)
_cell_measurement_temperature    195(2)
_cell_volume                     2558(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL-PLUS (Siemens, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      195(2)
_diffrn_measurement_device       Stoe-Siemens
_diffrn_measurement_method       'omega/theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6205
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.55
_diffrn_standards_interval_time  '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_description       Block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.46
_refine_diff_density_max         4.927
_refine_diff_density_min         -3.548
_refine_diff_density_rms         0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_obs          0.0626
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+41.8320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1766
_refine_ls_wR_factor_obs         0.1665
_reflns_number_observed          3972
_reflns_number_total             4495
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006696f.txt
_cod_data_source_block           lpc274b
_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^)+(0.1212P)^2^+41.8320P] 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^)+(0.1212P)^2^+41.8320P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2557.7(25)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010185