Alkynyl-Dicobalt Hexacarbonyl Complexes of Menthyl Cations: Isolobal Substitution of [Co(CO)3]+by Fe(CO)3as a Structural Model†
Moore, Angela; Ortin, Yannick; Müller-Bunz, Helge; McGlinchey, Michael J.; Organometallics 29 (2010) 4882–; doi:10.1021/om100107x

data_4065748
_publ_section_title
;
 Alkynyl-Dicobalt Hexacarbonyl Complexes of Menthyl Cations: Isolobal
 Substitution of [Co(CO)3]+by Fe(CO)3as a Structural Model&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4882
_journal_paper_doi               10.1021/om100107x
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C47 H46 O5 P2 Co2, C6 H14'
_chemical_formula_sum            'C53 H60 Co2 O5 P2'
_chemical_formula_weight         956.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                76.722(2)
_cell_angle_beta                 76.484(2)
_cell_angle_gamma                64.331(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3946(9)
_cell_length_b                   11.8811(9)
_cell_length_c                   20.0210(16)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.41
_cell_volume                     2349.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54986
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.6385
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
 R(int) for selected reflections was 0.053 before and 0.025 after 
 correction. The Ratio of minimum to maximum transmission is 0.843414. 
 The \l/2 correction factor is 0.0015 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         27880
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                24546
_reflns_number_total             27880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100107x_si_001.cif
_cod_data_source_block           mjm248(10)
_cod_original_formula_sum        'C53 H60 O5 P2 Co2'
_cod_database_code               4065748