Nonacarbonyl[μ~3~-(1,2-diphenylethyl)phenylphosphinito]triosmium(2 <i>Os</i>—<i>Os</i>)
Capparelli, M. V.; De Sanctis, Y.; Arce, A. J.; Spodine, E.; Acta Crystallographica Section C 53 (1997) 302–305; doi:10.1107/S0108270196008219

data_2006015
_publ_section_title
;
 Nonacarbonyl[\m~3~-(1,2-diphenylethyl)phenylphosphinito]triosmium(2
 <i>Os</i>---<i>Os</i>)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               305
_journal_paper_doi               10.1107/S0108270196008219
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Os3 (CO)9 {(C6 H5)3 C2 P O}]'
_chemical_formula_structural     'Os3 (CO)9 [(C6 H5)3 C2 P O]'
_chemical_formula_sum            'C29 H15 O10 Os3 P'
_chemical_formula_weight         1125.01
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.049(6)
_cell_length_b                   17.638(3)
_cell_length_c                   15.894(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      23.5
_cell_volume                     3096.9(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick. 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5624
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        18.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.200
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0454
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme based on counting statistics'
_refine_ls_wR_factor_obs         0.0552
_reflns_number_observed          4133
_reflns_number_total             5316
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1030.cif
_cod_data_source_block           Os3
_cod_original_cell_volume        3097.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006015