3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methyl-5-phenyl-2-thienyl)cyclopent-1-ene, a new photochromic diarylethene compound
Pu, Shou-Zhi; Fan, Cong-Bin; Chen, Bing; Wang, Ru-Ji; Xu, Jing-Kun; Acta Crystallographica Section E 61 (2005) o4369–o4371; doi:10.1107/S1600536805038845

data_2207598
_publ_section_title
;
 3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methyl-5-phenyl-2-thienyl)cyclopent-1-ene,
 a new photochromic diarylethene compound
;
_journal_coeditor_code           LH6548
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4369
_journal_page_last               o4371
_journal_paper_doi               10.1107/S1600536805038845
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H18 F6 S2'
_chemical_formula_moiety         'C27 H18 F6 S2'
_chemical_formula_sum            'C27 H18 F6 S2'
_chemical_formula_weight         520.53
_chemical_melting_point          .369E-305
_chemical_name_systematic
;
3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methyl-5-phenyl-2-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                 103.686(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.252(2)
_cell_length_b                   17.012(2)
_cell_length_c                   16.073(2)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.27
_cell_volume                     4849.0(10)
_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 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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24412
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         8541
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.7856P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                4154
_reflns_number_total             8541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6548.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        4849.0(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207598
_cod_database_fobs_code          2207598