Reactivity of [Os3(μ-H)2(CO)10] with N-Heterocyclic Carbenes: A Combined Experimental and DFT Computational Study§
Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; Pérez-Carreño, Enrique; Sánchez-Vega, M. Gabriela; Vázquez-García, Digna; Organometallics 29 (2010) 3828–; doi:10.1021/om100679a

data_4066847
_publ_section_title
;
 Reactivity of [Os3(\m-H)2(CO)10] with N-Heterocyclic Carbenes: A Combined
 Experimental and DFT Computational Study&#x00A7;
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3828
_journal_paper_doi               10.1021/om100679a
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C24 H14 N2 O9 Os3'
_chemical_formula_sum            'C24 H14 N2 O9 Os3'
_chemical_formula_weight         1044.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.3100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.5574(5)
_cell_length_b                   7.88120(10)
_cell_length_c                   22.7345(3)
_cell_measurement_reflns_used    11666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4842
_cell_measurement_theta_min      3.8406
_cell_volume                     6012.59(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Onyx (Nova)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24272
_diffrn_reflns_theta_full        70.60
_diffrn_reflns_theta_max         70.60
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    23.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.492
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4760
_reflns_number_total             5770
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100679a_si_002.cif
_cod_data_source_block           d1503f_5_(3c)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4066847