Cyclopentadienone and Hydroxycyclopentadienyl Cobalt Complexes from the Reaction of an Alkynylphenylsilane with Co2(CO)8
Hoffmann, Florian; Wagler, Jörg; Roewer, Gerhard; Organometallics 33 (2014) 5622–; doi:10.1021/om500488w

data_4083901
_publ_section_title
;
 Cyclopentadienone and Hydroxycyclopentadienyl Cobalt Complexes from
 the Reaction of an Alkynylphenylsilane with Co2(CO)8
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5622
_journal_paper_doi               10.1021/om500488w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C58 H72 Co2 O6 Si4'
_chemical_formula_sum            'C58 H72 Co2 O6 Si4'
_chemical_formula_weight         1095.38
_chemical_melting_point          443
_chemical_name_common
;
di-mu-carbonyl-dicarbonyl-bis[2,5-bis(phenyldimethylsilyl)-3,4-dipropyl-
cyclopentadienone]dicobalt 
;
_chemical_name_systematic
; 
 di-mu-carbonyl-dicarbonyl-bis[(2,3,4,5-eta)-2,5-bis[dimethyl(phenyl)silyl]-
3,4-dipropyl-cyclopenta-2,4-dien-1-one]bis[cobalt(0)](Co-Co)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.082(5)
_cell_angle_beta                 96.135(5)
_cell_angle_gamma                111.999(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5600(10)
_cell_length_b                   12.8939(13)
_cell_length_c                   20.363(2)
_cell_measurement_reflns_used    6528
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.20
_cell_volume                     2795.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28808
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0371
_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 w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                7487
_reflns_number_total             9903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500488w_si_001.cif
_cod_data_source_block           fh23_compound_3
_cod_original_cell_volume        2795.3(5)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083901