Single-crystalline photochromism of diarylethenes: reactivity???structure relationshipElectronic supplementary information (ESI) available: X-ray crystallographic data for 2a, 3a and 4a. See http://www.rsc.org/suppdata/cc/b2/b208419h/
Kobatake, Seiya; Uchida, Kingo; Tsuchida, Eriko; Irie, Masahiro; Chemical Communications  (2002) 2804–; doi:10.1039/b208419h

data_7114408
_publ_section_title
;
 Single-crystalline photochromism of diarylethenes: reactivity???structure
 relationshipElectronic supplementary information (ESI) available: X-ray
 crystallographic data for 2a, 3a and 4a. See
 http://www.rsc.org/suppdata/cc/b2/b208419h/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2804
_journal_paper_doi               10.1039/b208419h
_journal_year                    2002
_chemical_formula_sum            'C31 H26 F6 O2 S2'
_chemical_formula_weight         608.64
_chemical_name_systematic
;
1,2-bis(2,4-dimethyl-5-methoxyphenyl-3-thienyl)perfluorocyclopentene
;
_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                 96.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.564(3)
_cell_length_b                   9.771(2)
_cell_length_c                   23.797(5)
_cell_measurement_reflns_used    4202
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      1.63
_cell_volume                     2903.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10956
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0479P)^2^+1.3583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2693
_reflns_number_total             3545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208419h.txt
_cod_data_source_block           compd2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2903.2(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114408