Bis(<i>tert</i>-butyl isocyanide)-1κ^2^<i>C</i>-di-μ-carbonyl-2:3κ^4^<i>C</i>-octacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>,3κ^3^<i>C</i>-<i>triangulo</i>-diironosmium
Tegel, Marcus; Evans, Cameron; Farrugia, Louis J.; Acta Crystallographica Section E 62 (2006) m478–m479; doi:10.1107/S1600536806004247

data_2208347
_publ_section_title
;Bis(<i>tert</i>-butyl
 isocyanide)-1\k^2^<i>C</i>-di-\m-carbonyl-2:3\k^4^<i>C</i>-octacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>,3\k^3^<i>C</i>-<i>triangulo</i>-diironosmium
;
_journal_coeditor_code           HG6301
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m478
_journal_page_last               m479
_journal_paper_doi               10.1107/S1600536806004247
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 Os (C5 H9 N)2 (C O)10]'
_chemical_formula_moiety         'C20 H18 Fe2 N2 O10 Os'
_chemical_formula_sum            'C20 H18 Fe2 N2 O10 Os'
_chemical_formula_weight         748.26
_chemical_name_systematic
;
Bis(tert-butyl isocyanide)-1\k^2^C-di-\m-carbonyl-2:3\k^4^C-octacarbonyl-
1\k^2^C,2\k^3^C,3\k^3^C-triangulo-diironosmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.7530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6903(2)
_cell_length_b                   12.4357(2)
_cell_length_c                   17.6041(3)
_cell_measurement_reflns_used    11369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.19
_cell_volume                     2558.03(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64585
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    6.127
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.942
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         10967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+1.9594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                9945
_reflns_number_total             10967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6301.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2208347
_cod_database_fobs_code          2208347