Crystal structure of 3,3,4,4,5,5-hexafluoro-{[1-(2-ethyl-3-benzothienyl)-2-(2-n-heptyl-5-formyl)]-thien-3-yl}-cyclopent-1-ene, C27H26F6OS2
Min Li; Shou-Zhi Pu; Cong-Bin Fan; Zhang-Gao Le; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 124–; doi:

data_8102252
_publ_section_title
;
 Crystal structure of
 3,3,4,4,5,5-hexafluoro-{[1-(2-ethyl-3-benzothienyl)-2-(2-n-heptyl-5-formyl)]-thien-3-yl}-cyclopent-1-ene,
 C27H26F6OS2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              124
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C27 H26 F6 O S2'
_chemical_formula_sum            'C27 H26 F6 O S2'
_chemical_formula_weight         544.60
_chemical_melting_point          111
_chemical_name_systematic
;

 1-(2-ethyl-3-benzothienyl)-2-(2-n-heptyl-5-formyl-
3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene

;
_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                 103.513(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.504(2)
_cell_length_b                   20.624(3)
_cell_length_c                   9.7811(16)
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.36
_cell_volume                     2648.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19503
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0632
_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^)+(0.1209P)^2^+1.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                3396
_reflns_number_total             4934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2212.cff
_cod_data_source_block           pszjx-96
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2648.6(7)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102252