Transition-Metal Complexes Containing Alkynylsilyl Functionalized η6-Arene Ligands
Hoffmann, Florian; Wagler, Jörg; Roewer, Gerhard; Organometallics 32 (2013) 4531–; doi:10.1021/om400378s

data_4081254
_publ_section_title
;
 Transition-Metal Complexes Containing Alkynylsilyl Functionalized
 \h6-Arene Ligands
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4531
_journal_paper_doi               10.1021/om400378s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C37 H37 Co Cr Si2'
_chemical_formula_sum            'C37 H37 Co Cr Si2'
_chemical_formula_weight         648.78
_chemical_melting_point          393
_chemical_name_common
;
cyclopentadienylcobalt[3,4-diphenyl-1,2-bis(phenyldimethylsilyl)-
cyclobutadiene]chromium
;
_chemical_name_systematic
; 
 2(eta5)-cyclopentadienyl-{mu-3,4-diphenyl-1,2-bis{dimethyl[phenyl-
1(eta6)]silyl}-cyclobutadiene-2(eta4)}-chromium(0)-cobalt(I)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 103.4370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3347(7)
_cell_length_b                   10.2468(3)
_cell_length_c                   16.7982(6)
_cell_measurement_reflns_used    8929
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.28
_cell_volume                     3069.52(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26781
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0287P)^2^+0.7932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                8576
_reflns_number_total             9234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400378s_si_002.cif
_cod_data_source_block           fh28(compound13)
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4081254