(η^5^-Cyclopentadienyl)[η^4^-(<i>exo</i>-5-phenylethynyl)-1,3-cyclopentadienyl]cobalt(II)
Li, Li-Yan; Gan, Quan; Meng, Xiang-Gao; Yu, Guang-Ao; Liu, Sheng-Hua; Acta Crystallographica Section E 62 (2006) m262–m263; doi:10.1107/S160053680600047X

data_2208128
_publ_section_title
(\h^5^-Cyclopentadienyl)[\h^4^-(<i>exo</i>-5-phenylethynyl)-1,3-cyclopentadienyl]cobalt(II)
_journal_coeditor_code           NC6051
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m262
_journal_page_last               m263
_journal_paper_doi               10.1107/S160053680600047X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C5 H5) (C13 H10)]'
_chemical_formula_moiety         'C18 H15 Co'
_chemical_formula_sum            'C18 H15 Co'
_chemical_formula_weight         290.23
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)[\h^4^-(exo-5-phenylethynyl)-1,3-
cyclopentadienyl]cobalt(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0403(7)
_cell_length_b                   17.926(2)
_cell_length_c                   12.9002(14)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      16.90
_cell_measurement_theta_min      2.27
_cell_volume                     1395.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.4218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                1450
_reflns_number_total             2443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6051.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1395.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208128