Hexacarbonyldicobalt(0) complex of 5,6,11,12-tetradehydrodibenzo[<i>a</i>,<i>e</i>]cyclooctene, [(η^2^-C~16~H~8~)Co~2~(CO)~6~]
Orita, Akihiro; Jiang, Lasheng; Ye, Fangguo; Imai, Nobuyuki; Akashi, Haruo; Junzo Otera; Acta Crystallographica Section E 58 (2002) m748–m749; doi:10.1107/S1600536802021062

data_2201588
_publ_section_title
;
 Hexacarbonyldicobalt(0) complex of
 5,6,11,12-tetradehydrodibenzo[<i>a</i>,<i>e</i>]cyclooctene,
 [(\h^2^-C~16~H~8~)Co~2~(CO)~6~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m748
_journal_page_last               m749
_journal_paper_doi               10.1107/S1600536802021062
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co2 (C16 H8) (CO)6]'
_chemical_formula_moiety         'C22 H8 Co2 O6 '
_chemical_formula_sum            'C22 H8 Co2 O6'
_chemical_formula_weight         486.17
_chemical_name_systematic
;
Hexacarbonyldicobalt(0) complex of "Magazine-rack" molecule,
[(\h^2^-C~32~H~20~)Co~2~(CO)~6~]
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 117.075(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2876(8)
_cell_length_b                   7.4552(4)
_cell_length_c                   17.1415(5)
_cell_measurement_reflns_used    8782
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     1853.34(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'TEXSAN (Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material
' CrystalStructure (Molecular Structure Corporation/Rigaku Corporation, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9524
_diffrn_measured_fraction_theta_max 0.9530
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14932
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  20
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             968.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4090
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.002Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3763
_reflns_number_total             4379
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H8 Co2 O6 '
_cod_database_code               2201588
_cod_database_fobs_code          2201588