Synthesis and Reactivity of the Osmium(III) Pentamethylcyclopentadienyl Complex (C5Me5)2Os2Br4. X-ray Crystal Structures of (C5Me5)2Os2Br4, (C5Me5)2Os2(μ-O)Br4, and (C5Me5)2Os2(μ-NPh)2Br2
Gross, Christopher L.; Brumaghim, Julia L.; Girolami, Gregory S.; Organometallics 26 (2007) 2258–; doi:10.1021/om060983u

data_4072736
_publ_section_title
;
 Synthesis and Reactivity of the Osmium(III) Pentamethylcyclopentadienyl
 Complex (C5Me5)2Os2Br4. X-ray Crystal Structures of (C5Me5)2Os2Br4,
 (C5Me5)2Os2(\m-O)Br4, and (C5Me5)2Os2(\m-NPh)2Br2
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2258
_journal_paper_doi               10.1021/om060983u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C20 H30 Br4 O Os2'
_chemical_formula_weight         986.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 93.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5196(4)
_cell_length_b                   13.7702(6)
_cell_length_c                   10.8259(5)
_cell_measurement_temperature    198(2)
_cell_volume                     1267.07(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.663
_diffrn_measured_fraction_theta_max 0.663
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5476
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    16.334
_exptl_crystal_density_diffrn    2.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_refine_diff_density_max         3.321
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+81.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                1605
_reflns_number_total             2082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060983usi20061024_064623.cif
_cod_data_source_block           ossmabs2
_cod_database_code               4072736