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_4083902
_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         'C29 H37 Co O3 Si2'
_chemical_formula_sum            'C29 H37 Co O3 Si2'
_chemical_formula_weight         548.70
_chemical_melting_point          403
_chemical_name_common
;
[1-hydroxy-2,5-bis(phenyldimethylsilyl)-3,4-dipropyl-cyclopentadienyl]-
cobaltdicarbonyl 
;
_chemical_name_systematic
; 
dicarbonyl{eta5-1-hydroxy-2,5-bis[dimethyl(phenyl)silyl]-3,4-dipropyl-
cyclopentadienyl}cobalt(I) 
;
_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                93.369(2)
_cell_angle_beta                 99.713(2)
_cell_angle_gamma                98.045(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8534(5)
_cell_length_b                   10.1200(5)
_cell_length_c                   14.8662(6)
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.57
_cell_volume                     1441.61(12)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20703
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.8523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0317P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4876
_reflns_number_total             6204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500488w_si_001.cif
_cod_data_source_block           fh27_compound_4
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083902