Synthesis, Structure, and Reactivity of an Osmacyclopentene Complex
Han, Feifei; Wang, Tongdao; Li, Jinhua; Zhang, Hong; Zhang, Laiying; He, Xumin; Xia, Haiping; Organometallics 33 (2014) 5301–; doi:10.1021/om500616s

data_4084750
_publ_section_title
;
 Synthesis, Structure, and Reactivity of an Osmacyclopentene Complex
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5301
_journal_paper_doi               10.1021/om500616s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C59 H47 Cl2 Os P3, C H2 Cl2, H O0.50'
_chemical_formula_sum            'C60 H50 Cl4 O0.5 Os P3'
_chemical_formula_weight         1203.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.068(3)
_cell_angle_beta                 77.403(3)
_cell_angle_gamma                62.691(4)
_cell_formula_units_Z            2
_cell_length_a                   12.1190(4)
_cell_length_b                   12.3350(6)
_cell_length_c                   19.7737(6)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1767
_cell_measurement_theta_min      3.0213
_cell_volume                     2520.56(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8872
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0048P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                7161
_reflns_number_total             8872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500616s_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        2520.56(17)
_cod_original_formula_sum        'C60 H50 Cl4 O0.50 Os P3'
_cod_database_code               4084750