Design, synthesis and photochromism studies of thienyl containing triarylethylene derivatives and their applications in real-time photoresponsive surfaces
Wang, Leyu; Yu, Tao; Xie, Zongliang; Chen, Xiaojie; Yang, Zhan; Zhang, Yi; Aldred, Matthew P.; Chi, Zhenguo; Journal of Materials Chemistry C 6 (2018) 8832–; doi:10.1039/C8TC02698J

data_7237402
_publ_section_title
;
 Design, synthesis and photochromism studies of thienyl containing
 triarylethylene derivatives and their applications in real-time
 photoresponsive surfaces
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8832
_journal_paper_doi               10.1039/C8TC02698J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C18 H12 F2 S'
_chemical_formula_sum            'C18 H12.5 F2 S'
_chemical_formula_weight         298.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.2899(3)
_cell_length_b                   19.4917(7)
_cell_length_c                   31.1683(11)
_cell_measurement_reflns_used    7483
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9560
_cell_measurement_theta_min      4.4990
_cell_volume                     5643.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     42.00  79.00   1.00    1.10    --   41.89  37.00 150.00   37
  2  \w     37.00 134.00   1.00    4.30    --  107.79 -30.00  60.00   97
  3  \w     71.00 172.00   1.00    4.30    --  107.79  15.00 -90.00  101
  4  \w     39.00 106.00   1.00    4.30    --  107.79-125.00 -60.00   67
  5  \w      1.00  65.00   1.00    1.10    --   41.89 -99.00   0.00   64
  6  \w   -100.00 -21.00   1.00    1.10    --  -41.89 -37.00 150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279654000
_diffrn_orient_matrix_UB_12      -0.0723085000
_diffrn_orient_matrix_UB_13      0.0181674000
_diffrn_orient_matrix_UB_21      -0.1027840000
_diffrn_orient_matrix_UB_22      -0.0306226000
_diffrn_orient_matrix_UB_23      -0.0337702000
_diffrn_orient_matrix_UB_31      0.1271999000
_diffrn_orient_matrix_UB_32      -0.0090268000
_diffrn_orient_matrix_UB_33      -0.0311433000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13309
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.170
_diffrn_reflns_theta_min         4.537
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1841P)^2^+5.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4538
_reflns_number_total             5534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02698j2.cif
_cod_data_source_block           17042402
_cod_original_formula_sum        'C18 H12.50 F2 S'
_cod_database_code               7237402
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N F S Cl'
_chemical_oxdiff_usercomment     SF
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C32(H32), C21(H21), C27(H27), C31(H31), C28(H28), C23(H23), C9(H9),
 C5(H5), C34(H34), C20(H20), C30(H30), C14(H14), C24(H24), C36(H36), C17(H17),
 C10(H10), C3(H3), C6(H6), C35(H35), C2(H2), C18(H18), C12(H12), C13(H13)
;
_shelx_res_checksum              81821
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.038
_oxdiff_exptl_absorpt_empirical_full_min 0.571