Crystal structure of bis(η^2^-ethylene)(η^5^-pentamethylcyclopentadienyl)cobalt
Ramful, Chandika D.; Robertson, Katherine N.; Ylijoki, Kai E. O.; Acta Crystallographica Section E 72 (2016) 1301–1304; doi:10.1107/S2056989016012822

data_2241817
_publ_section_title
;
 Crystal structure of
 bis(\h^2^-ethylene)(\h^5^-pentamethylcyclopentadienyl)cobalt
;
_journal_coeditor_code           IS5456
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1301
_journal_page_last               1304
_journal_paper_doi               10.1107/S2056989016012822
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C10 H15) (C2 H4)2]'
_chemical_formula_moiety         'C14 H23 Co'
_chemical_formula_sum            'C14 H23 Co'
_chemical_formula_weight         250.25
_chemical_name_systematic
;
Bis(\h^2^-ethylene)(\h^5^-pentamethylcyclopentadienyl)cobalt
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.860(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.526(2)
_cell_length_b                   7.2647(13)
_cell_length_c                   14.712(3)
_cell_measurement_reflns_used    7968
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.89
_cell_volume                     1274.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0837
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14405
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.738
_diffrn_reflns_theta_min         2.887
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       irregular
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2684
_reflns_number_total             3165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5456sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1274.3(4)
_cod_database_code               2241817
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              93707
_shelx_res_checksum              78392
_cod_database_fobs_code 2241817