1-[(<i>Z</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(<i>E</i>)-5-ferrocenylvinyl-2-methylthien-3-yl]cyclopentene
Guan, Jin-Tao; Yu, Guang-Ao; Yin, Jun; Lin, Yan; Liu, Sheng-Hua; Acta Crystallographica Section E 63 (2007) m1499–m1500; doi:10.1107/S1600536807019708

data_2213432
_publ_section_title
1-[(<i>Z</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(<i>E</i>)-5-ferrocenylvinyl-2-methylthien-3-yl]cyclopentene
_journal_coeditor_code           LH2302
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1499
_journal_page_last               m1500
_journal_paper_doi               10.1107/S1600536807019708
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C29 H26 S2)]'
_chemical_formula_moiety         'C39 H36 Fe2 S2'
_chemical_formula_sum            'C39 H36 Fe2 S2'
_chemical_formula_weight         680.50
_chemical_name_systematic
;
1-[(<i>Z</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(<i>E</i>)-5-
ferrocenylvinyl-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2228(11)
_cell_length_b                   20.1251(14)
_cell_length_c                   10.2569(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.29
_cell_volume                     3229.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26882
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.6965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                5780
_reflns_number_total             7039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2302.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               2213432
_cod_database_fobs_code          2213432