1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methyl-3-thienyl)cyclopent-1-ene: a new photochromic diarylethene compound
Pu, Shou-Zhi; Luo, Fu-Sheng; Wang, Ru-Ji; Yang, Tian-She; Acta Crystallographica Section E 62 (2006) o1194–o1196; doi:10.1107/S160053680600674X

data_2208638
_publ_section_title
;1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methyl-3-thienyl)cyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           IS6183
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1194
_journal_page_last               o1196
_journal_paper_doi               10.1107/S160053680600674X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H12 F6 O S2'
_chemical_formula_moiety         'C17 H12 F6 O S2'
_chemical_formula_sum            'C17 H12 F6 O S2'
_chemical_formula_weight         410.39
_chemical_melting_point          382.2
_chemical_name_systematic
;
1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methyl-
3-thienyl)cyclopent-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.342(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1836(15)
_cell_length_b                   8.8408(8)
_cell_length_c                   11.6536(16)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      2.38
_cell_volume                     1767.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4094
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0746
_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^)+(0.001P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                1421
_reflns_number_total             3107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6183.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               2208638
_cod_database_fobs_code          2208638