Multiple yet Controllable Photoswitching in a Single AIEgen System.
Wei, Peifa; Zhang, Jing-Xuan; Zhao, Zheng; Chen, Yuncong; He, Xuewen; Chen, Ming; Gong, Junyi; Sung, Herman H.-Y.; Williams, Ian D.; Lam, Jacky W. Y.; Tang, Ben Zhong; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b13364

data_4127096
_publ_section_title
;
 Multiple yet Controllable Photoswitching in a Single AIEgen System.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b13364
_journal_year                    2018
_chemical_formula_moiety         'C20 H14 Br N O'
_chemical_formula_sum            'C20 H14 Br N O'
_chemical_formula_weight         364.23
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                92.973(4)
_cell_angle_beta                 93.628(4)
_cell_angle_gamma                109.163(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9865(4)
_cell_length_b                   9.1599(5)
_cell_length_c                   10.2998(5)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      74.0190
_cell_measurement_theta_min      4.2940
_cell_volume                     796.87(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_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     71.00 109.00   1.00    4.00    --  107.97 -94.00  30.00   38
  2  \w    -66.00  23.00   1.00    2.00    --  -40.57  37.00  30.00   89
  3  \w    -95.00  -4.00   1.00    2.00    --  -40.57 125.00  60.00   91
  4  \w   -116.00 -15.00   1.00    2.00    --  -40.57 -37.00-150.00  101
  5  \w     37.00 108.00   1.00    4.00    --  107.97 -94.00 150.00   71
  6  \w     33.00 119.00   1.00    4.00    --  107.97 -45.00   0.00   86
  7  \w     50.00 176.00   1.00    4.00    --  107.97  15.00 -90.00  126
  8  \w     85.00 178.00   1.00    4.00    --  107.97  77.00 -60.00   93
  9  \w    118.00 174.00   1.00    4.00    --  107.97  61.00 150.00   56
 10  \w     41.00 107.00   1.00    4.00    --  107.97 -94.00 -30.00   66
 11  \w     34.00  61.00   1.00    4.00    --  107.97 -94.00  30.00   27
 12  \w     37.00 130.00   1.00    4.00    --  107.97 -61.00-180.00   93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0804345000
_diffrn_orient_matrix_UB_12      -0.1066080000
_diffrn_orient_matrix_UB_13      0.0634768000
_diffrn_orient_matrix_UB_21      0.1545234000
_diffrn_orient_matrix_UB_22      0.1383446000
_diffrn_orient_matrix_UB_23      0.0279607000
_diffrn_orient_matrix_UB_31      -0.0532042000
_diffrn_orient_matrix_UB_32      0.0372495000
_diffrn_orient_matrix_UB_33      0.1333590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4290
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.486
_diffrn_reflns_theta_min         4.314
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+0.3900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2728
_reflns_number_total             2804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            E-BPMNAN.cif
_cod_data_source_block           peifa13cult
_cod_database_code               4127096
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.719
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              32826
_shelx_hkl_checksum              54865
_olex2_date_sample_data_collection 2017-08-03
_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 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.839