1-[(<i>E</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-(5-formyl-2-methylthien-3-yl)cyclopentene
Guan Jin-Tao; Yu, Guang-Ao; Yin, Jun; Meng, Xiang-Gao; Liu, Sheng-Hua; Acta Crystallographica Section E 63 (2007) m1515–m1516; doi:10.1107/S160053680701968X

data_2213433
_publ_section_title
1-[(<i>E</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-(5-formyl-2-methylthien-3-yl)cyclopentene
_journal_coeditor_code           LH2310
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1515
_journal_page_last               m1516
_journal_paper_doi               10.1107/S160053680701968X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5) (C23 H21 O S2)]'
_chemical_formula_moiety         'C28 H26 Fe O S2'
_chemical_formula_sum            'C28 H26 Fe O S2'
_chemical_formula_weight         498.46
_chemical_name_systematic
;
1-[(E)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-(5-formyl-2-methylthien-
3-yl)cyclopentene
;
_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                 90.996(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.665(3)
_cell_length_b                   7.8952(8)
_cell_length_c                   12.1933(13)
_cell_measurement_reflns_used    4648
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.70
_cell_volume                     2470.4(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       '\f and \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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          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^)+(0.0665P)^2^+0.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3663
_reflns_number_total             4312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2310.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213433
_cod_database_fobs_code          2213433