Efficient Green Light-Excited Switches Based on Dithienylethenes with BF2-doped π-Conjugated Systems
Li, Ziyong; Dai, Yijie; Lu, Zhiqiang; Pei, Yingying; Chen, Hong; Zhang, Lilei; Duan, Ying; Guo, Hui; Chemical Communications  (2019) –; doi:10.1039/C9CC06838D

data_7124332
_publ_section_title
;
 Efficient Green Light-Excited Switches Based on Dithienylethenes with
 BF2-doped \p-Conjugated Systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06838D
_journal_year                    2019
_chemical_formula_moiety         'C26 H22 B Cl F2 O2 S3'
_chemical_formula_sum            'C26 H22 B Cl F2 O2 S3'
_chemical_formula_weight         546.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-07-23 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                80.569(6)
_cell_angle_beta                 84.056(5)
_cell_angle_gamma                72.088(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0044(5)
_cell_length_b                   11.4822(8)
_cell_length_c                   16.6812(11)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    293.43(10)
_cell_measurement_theta_max      24.5410
_cell_measurement_theta_min      3.6750
_cell_volume                     1436.80(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      air
_diffrn_ambient_temperature      293.43(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_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    -30.00  52.00   1.00   18.25    --  -13.80  57.00 -90.00   82
  2  \w    -17.00  25.00   1.00   18.25    --  -13.80 -99.00-180.00   42
  3  \w    -51.00  42.00   1.00   18.25    --   14.82 -77.00  30.00   93
  4  \w     15.00  66.00   1.00   18.25    --   14.82  57.00 -30.00   51
  5  \w    -12.00  82.00   1.00   18.25    --   14.82  77.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017064000
_diffrn_orient_matrix_UB_12      0.0363603000
_diffrn_orient_matrix_UB_13      0.0302506000
_diffrn_orient_matrix_UB_21      0.0602044000
_diffrn_orient_matrix_UB_22      0.0257725000
_diffrn_orient_matrix_UB_23      -0.0253489000
_diffrn_orient_matrix_UB_31      -0.0712264000
_diffrn_orient_matrix_UB_32      0.0480833000
_diffrn_orient_matrix_UB_33      -0.0174998000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          1.166
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3805
_refine_ls_wR_factor_ref         0.4227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3158
_reflns_number_total             5979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06838d2.cif
_cod_data_source_block           exp_2161
_cod_database_code               7124332
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C21(H21), C19(H19), C22(H22), C16(H16), C2(H2), C25(H25),
 C26(H26)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              31542
_olex2_date_sample_data_collection 2019-03-20
_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 2.693
_oxdiff_exptl_absorpt_empirical_full_min 0.474