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_4066846
_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         'C14 H10 N2 O9 Os3'
_chemical_formula_sum            'C14 H10 N2 O9 Os3'
_chemical_formula_weight         920.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.7750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.84930(10)
_cell_length_b                   17.5956(2)
_cell_length_c                   14.0691(2)
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4241
_cell_measurement_theta_min      3.2181
_cell_volume                     2136.45(5)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11938
_diffrn_reflns_theta_full        70.57
_diffrn_reflns_theta_max         70.57
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    33.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29559
_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    2.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.0572
_exptl_crystal_size_mid          0.0377
_exptl_crystal_size_min          0.0197
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(1.50(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0451P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3080
_reflns_number_total             4009
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100679a_si_002.cif
_cod_data_source_block           d149_3f_(3c)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066846