Carbonylchlorido(1-methylsulfanylpenta-1,3-dien-1-yl-5-ylidene)bis(triphenylphosphane)osmium(II)
Johns, Paul M.; Roper, Warren R.; Woodgate, Scott D.; Wright, L. James; Acta Crystallographica Section E 65 (2009) m1319–; doi:10.1107/S1600536809039695

data_2223900
_publ_section_title
Carbonylchlorido(1-methylsulfanylpenta-1,3-dien-1-yl-5-ylidene)bis(triphenylphosphane)osmium(II)
_journal_coeditor_code           LH2916
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1319
_journal_paper_doi               10.1107/S1600536809039695
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Os (C6 H7 S) Cl (C18 H15 P)2 (C O)]'
_chemical_formula_moiety         'C43 H37 Cl O Os P2 S'
_chemical_formula_sum            'C43 H37 Cl O Os P2 S'
_chemical_formula_weight         889.38
_chemical_name_systematic
;
Carbonylchlorido(1-methylsulfanylpenta-1,3-dien-1-yl-5-
ylidene)bis(triphenylphosphane)osmium(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.55650(10)
_cell_length_b                   15.7136(2)
_cell_length_c                   18.2264(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.63
_cell_volume                     3648.97(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22209
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_T_max  0.738765
_exptl_absorpt_correction_T_min  0.490888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.526
_refine_ls_extinction_coef       0.00065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+2.9139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                6032
_reflns_number_total             7812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2916.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223900
_cod_database_fobs_code          2223900