[(1,2,5,6-η)-Cyclooctatetraene](η^5^-cyclopentadienyl)cobalt
Hubert Wadepohl; Rüdiger Merkel; Hans Pritzkow; Acta Crystallographica Section C 54 (1998) 1095–1097; doi:10.1107/S0108270198002078

data_2007533
_publ_section_title
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 [(1,2,5,6-\h)-Cyclooctatetraene](\h^5^-cyclopentadienyl)cobalt
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1095
_journal_page_last               1097
_journal_paper_doi               10.1107/S0108270198002078
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C5 H5) (C8 H8)]'
_chemical_formula_sum            'C13 H13 Co'
_chemical_formula_weight         228.16
_chemical_name_systematic
' \h-cyclopentadienyl-1,2,5,6-\h-cyclooctatetraenecobalt''
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.70(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.302(8)
_cell_length_b                   7.461(4)
_cell_length_c                   11.203(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      14.7
_cell_volume                     1006.9(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1989a)'
_computing_data_reduction        'REDU4 (Stoe, 1989b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens Stoe AED2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2423
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Stoe, 1989c)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.557
_refine_ls_extinction_coef       0.0139(14)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    H_atoms_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0506P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1846
_reflns_number_total             2423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz1269.cif
_cod_data_source_block           jz1269
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007533