Gated photochromic molecules with AIEgen: turn-on the photochromism with an oxidation reagent
Wang, Leyu; Yu, Tao; Xie, Zongliang; Ubba, Eethamukkala; Zhan, Tianya; Yang, Zhiyong; Zhang, Yi; Chi, Zhenguo; RSC Advances 8 (2018) 18613–; doi:10.1039/C8RA02828A

data_7230706
_publ_section_title
;
 Gated photochromic molecules with AIEgen: turn-on the photochromism with
 an oxidation reagent
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              18613
_journal_paper_doi               10.1039/C8RA02828A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C32 H23 Cl2 P'
_chemical_formula_sum            'C32 H23 Cl2 P'
_chemical_formula_weight         509.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_audit_creation_date             2018-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.539(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4074(4)
_cell_length_b                   11.4312(3)
_cell_length_c                   18.1544(5)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    296.80(10)
_cell_measurement_theta_max      60.2890
_cell_measurement_theta_min      5.1560
_cell_volume                     2605.53(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      296.80(10)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
  1 omega   35.00   60.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 25

  2 omega   21.00   47.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 26

  3 omega   35.00   60.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 25

  4 omega   55.00   89.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 34

  5 omega  -20.00    5.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 25

  6 omega -114.00  -40.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -46.8863  125.0000 -180.0000 74

  7 omega   60.00  118.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       46.8863   57.0000  -60.0000 58

  8 omega   36.00   92.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       46.8863   57.0000    0.0000 56

  9 omega   75.00  124.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       46.8863  125.0000 -120.0000 49

 10 omega   22.00   48.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       46.8863   57.0000  -60.0000 26

 11 omega   73.00  125.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       46.8863  125.0000  -60.0000 52

 12 omega  -76.00  -21.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -      -92.0000   50.0000  -30.0000 55

 13 omega  -71.00  -11.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -      -92.0000   25.0000  -60.0000 60

 14 omega  -72.00  -18.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -      -92.0000   25.0000 -150.0000 54

 15 omega -164.00 -134.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -      -92.0000 -111.0000 -150.0000 30

 16 omega -157.00 -105.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -      -92.0000 -111.0000  -90.0000 52

 17 omega   32.00   65.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -       93.7727  -37.0000  -60.0000 33

 18 omega   53.00   90.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -       93.7727 -111.0000  -30.0000 37

 19 omega   79.00  172.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -       93.7727  111.0000  -30.0000 93

 20 omega   22.00   69.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -       93.7727  -37.0000   30.0000 47

 21 omega   36.00   90.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -       93.7727 -111.0000  -90.0000 54

 22 omega   13.00   58.00   1.0000   16.4100
omega____ theta____ kappa____ phi______ frames
    -       93.7727 -111.0000  120.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1086563000
_diffrn_orient_matrix_UB_12      -0.0168597000
_diffrn_orient_matrix_UB_13      -0.0098041000
_diffrn_orient_matrix_UB_21      0.0002410000
_diffrn_orient_matrix_UB_22      0.1299187000
_diffrn_orient_matrix_UB_23      -0.0223971000
_diffrn_orient_matrix_UB_31      0.0570567000
_diffrn_orient_matrix_UB_32      0.0314557000
_diffrn_orient_matrix_UB_33      0.0872903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7481
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        60.515
_diffrn_reflns_theta_max         60.515
_diffrn_reflns_theta_min         4.661
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       white
_exptl_crystal_F_000             1056
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0670P)^2^+0.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3345
_reflns_number_total             3800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02828a2.cif
_cod_data_source_block           exp_21689
_cod_original_cell_volume        2605.52(13)
_cod_database_code               7230706
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'