Crystal structure of (η^2^,η^2^-cycloocta-1,5-diene)(η^5^-indenyl)cobalt(I)
Jungk, Phillip; Spannenberg, Anke; Hapke, Marko; IUCrData 1 (2016) x160027–; doi:10.1107/S2414314616000274

data_1542459
_publ_section_title
;
 Crystal structure of
 (\h^2^,\h^2^-cycloocta-1,5-diene)(\h^5^-indenyl)cobalt(I)
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160027
_journal_paper_doi               10.1107/S2414314616000274
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Co (C8 H12) (C9 H7)]'
_chemical_formula_moiety         'C17 H19 Co'
_chemical_formula_sum            'C17 H19 Co'
_chemical_formula_weight         282.25
_chemical_name_systematic
;
(\h^2^,\h^2^-Cycloocta-1,5-diene)(\h^5^-indenyl)cobalt(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.814(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0307(2)
_cell_length_b                   14.4939(3)
_cell_length_c                   22.2528(6)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      1.62
_cell_volume                     2559.55(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2005)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2005)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2005)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w-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  0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.683
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                4307
_reflns_number_total             5024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5256sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542459.cif.'
_cod_database_code               1542459
_cod_database_fobs_code          1542459
_shelx_hkl_checksum              21068
_shelx_res_checksum              77571