Synthesis, Characterization, and Novel Fluxional Mechanisms of Triosmium Clusters Containing the Highly Flexible Ligand Ph2PC2H4SC2H4SC2H4PPh2(PSSP)
Persson, Roger; Stchedroff, Marc J.; Uebersezig, Bettina; Gobetto, Roberto; Steed, Jonathan W.; Prince, Paul D.; Monari, Magda; Nordlander, Ebbe; Organometallics 29 (2010) 2223–; doi:10.1021/om900966c

data_4067451
_publ_section_title
;
 Synthesis, Characterization, and Novel Fluxional Mechanisms of Triosmium
 Clusters Containing the Highly Flexible Ligand
 Ph2PC2H4SC2H4SC2H4PPh2(PSSP)
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2223
_journal_paper_doi               10.1021/om900966c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C40 H32 O10 Os3 P2 S2'
_chemical_formula_weight         1369.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8958(5)
_cell_length_b                   18.4288(7)
_cell_length_c                   19.8714(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4278.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'ORTEP-3 (Farrugia 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 2000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1663
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58470
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    9.115
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.035(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         24914
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.720
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0085P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                13257
_reflns_number_total             24914
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om900966c_si_001.cif
_cod_data_source_block           comp3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4067451