[η^5^-(Phenylethynyl)cyclopentadienyl](η^4^-tetraphenylcyclobutadiene)cobalt(I)
Courtney, Donagh; Manning, Anthony R.; McAdam, C. John; Simpson, Jim; Acta Crystallographica Section E 67 (2011) m742–m743; doi:10.1107/S1600536811016928

data_2230279
_publ_section_title
;
 [\h^5^-(Phenylethynyl)cyclopentadienyl](\h^4^-tetraphenylcyclobutadiene)cobalt(I)
;
_journal_coeditor_code           CV5089
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m742
_journal_page_last               m743
_journal_paper_doi               10.1107/S1600536811016928
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C13 H9) (C28 H20)]'
_chemical_formula_moiety         'C41 H29 Co'
_chemical_formula_sum            'C41 H29 Co'
_chemical_formula_weight         580.57
_chemical_name_systematic
;
[\h^5^-(Phenylethynyl)cyclopentadienyl](\h^4^-tetraphenylcyclobutadiene)
cobalt(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.937(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2685(5)
_cell_length_b                   14.9167(7)
_cell_length_c                   16.8122(8)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.28
_cell_volume                     2798.9(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004),
PLATON (Spek, 2009)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25140
_diffrn_reflns_theta_full        22.57
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.828634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max_lt       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^)+(0.0693P)^2^+4.4297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                3130
_reflns_number_total             3651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230279
_cod_database_fobs_code          2230279