2-[5-(3-Cyanophenyl)-2-methyl-3-thienyl]-1-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
Pu, Shou-Zhi; Wen, Zhen-Dong; Yan, Liu-Shui; Acta Crystallographica Section E 62 (2006) o5681–o5683; doi:10.1107/S1600536806048203

data_2211560
_publ_section_title
;2-[5-(3-Cyanophenyl)-2-methyl-3-thienyl]-1-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           OB2096
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5681
_journal_page_last               o5683
_journal_paper_doi               10.1107/S1600536806048203
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C23 H15 F6 N S2'
_chemical_formula_sum            'C23 H15 F6 N S2'
_chemical_formula_weight         483.48
_chemical_melting_point          411.8
_chemical_name_systematic
;
1-(2,5-Dimethyl-3-thienyl)-2-[2-methyl-5-(3-cyanophenyl)-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.598(4)
_cell_length_b                   8.7178(18)
_cell_length_c                   17.250(4)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.65
_cell_volume                     2226.0(9)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10978
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.730659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0681P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2197
_reflns_number_total             3935
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ob2096.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        2226.1(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2211560
_cod_database_fobs_code          2211560