Highly Reactive Cyclopentadienylcobalt(I) Olefin Complexes
Hapke, Marko; Weding, Nico; Spannenberg, Anke; Organometallics 29 (2010) 4298–; doi:10.1021/om100692k

data_4066895
_publ_section_title
;
 Highly Reactive Cyclopentadienylcobalt(I) Olefin Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4298
_journal_paper_doi               10.1021/om100692k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C11 H15 Co O'
_chemical_formula_weight         222.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.919(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3734(4)
_cell_length_b                   7.4820(3)
_cell_length_c                   11.7728(5)
_cell_measurement_reflns_used    4323
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.84
_cell_volume                     958.45(7)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 2005)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11675
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2032
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1623
_reflns_number_total             2032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100692k_si_002.cif
_cod_data_source_block           ks1018
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4066895