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_7230707
_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 O P'
_chemical_formula_sum            'C32 H23 Cl2 O P'
_chemical_formula_weight         525.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                 98.5848(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1771(4)
_cell_length_b                   9.16128(15)
_cell_length_c                   10.88636(13)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.5350
_cell_measurement_theta_min      3.2810
_cell_volume                     2680.09(7)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -19.00   76.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729  -99.0000    0.0000 95

  2 omega  -38.00   58.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729  -37.0000   30.0000 96

  3 omega   69.00   99.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000 -109.8915 30

  4 omega   92.00  120.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  136.9427 28

  5 omega   97.00  123.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  178.0000 -180.0000 26

  6 omega   95.00  145.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  -90.0000 50

  7 omega   80.00  107.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000 -150.0000 27

  8 omega   21.00   54.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  136.9427 33

  9 omega  110.00  147.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000 -150.0000 37

 10 omega   52.00   88.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  178.0000 -180.0000 36

 11 omega   22.00   64.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000 -109.8915 42

 12 omega   70.00  149.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000 -150.0000 79

 13 omega   23.00   67.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -90.0000 44

 14 omega   61.00   98.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000 -150.0000 37

 15 omega   19.00  117.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -91.0000   39.1885 98
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0272460000
_diffrn_orient_matrix_UB_12      0.1478401000
_diffrn_orient_matrix_UB_13      0.0146770000
_diffrn_orient_matrix_UB_21      -0.0502507000
_diffrn_orient_matrix_UB_22      0.0800994000
_diffrn_orient_matrix_UB_23      -0.0294908000
_diffrn_orient_matrix_UB_31      -0.0047029000
_diffrn_orient_matrix_UB_32      0.0013229000
_diffrn_orient_matrix_UB_33      0.1392210000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9425
_diffrn_reflns_point_group_measured_fraction_full 0.550
_diffrn_reflns_point_group_measured_fraction_max 0.550
_diffrn_reflns_theta_full        62.570
_diffrn_reflns_theta_max         62.570
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46393
_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    1.302
_exptl_crystal_description       white
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0594P)^2^+0.3980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.125
_reflns_Friedel_fraction_full    0.122
_reflns_Friedel_fraction_max     0.122
_reflns_number_gt                4244
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02828a2.cif
_cod_data_source_block           exp_21119
_cod_original_cell_volume        2680.08(7)
_cod_database_code               7230707
_reflns_odcompleteness_completeness 99.11
_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:
 C46(H46), C2(H2), C47(H47), C49(H49), C32(H32), C54(H54), C3(H3), C12(H12),
 C6(H6), C17(H17), C60(H60), C8(H8), C50(H50), C55(H55), C19(H19), C14(H14),
 C51(H51), C10(H10), C37(H37), C31(H31), C25(H25), C36(H36), C61(H61), C28(H28),
  C26(H26), C38(H38), C58(H58), C15(H15), C29(H29), C35(H35), C11(H11), C5(H5),
 C9(H9), C4(H4), C63(H63), C64(H64), C57(H57), C18(H18), C22(H22), C34(H34),
 C44(H44), C40(H40), C23(H23), C43(H43), C41(H41), C42(H42)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'