Strong CIE activity, multi-stimuli-responsive fluorescence and data storage application of new diphenyl maleimide derivatives
Rong Zheng; Xiaofei Mei; Zhenghuan Lin; Yan Zhao; Huimei Yao; Wei Lv; Qidan Ling; Journal of Materials Chemistry C 3 (2015) 10242–10248; doi:10.1039/C5TC02374B

data_7234478
_publ_section_title
;
 Strong CIE activity, multi-stimuli-responsive fluorescence and data
 storage application of new diphenyl maleimide derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10242
_journal_page_last               10248
_journal_paper_doi               10.1039/C5TC02374B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C23 H15 Br N2 O3'
_chemical_formula_sum            'C23 H15 Br N2 O3'
_chemical_formula_weight         447.29
_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_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 97.996(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1280(3)
_cell_length_b                   8.6691(2)
_cell_length_c                   21.0368(4)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    292.14(10)
_cell_measurement_theta_max      73.9270
_cell_measurement_theta_min      3.9830
_cell_volume                     2009.68(8)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.14(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9741
_diffrn_measured_fraction_theta_max 0.9741
_diffrn_measurement_details
;
  1 omega  -50.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   38.0000  -60.0000 83

  2 omega  -50.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   38.0000  150.0000 83

  3 omega  -96.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249  125.0000   30.0000 94

  4 omega   23.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3249 -125.0000    0.0000 74

  5 omega   30.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -150.0000 61

  6 omega   33.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   60.0000 66

  7 omega   77.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   61.0000   30.0000 101

  8 omega   33.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  -90.0000 66

  9 omega   30.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   90.0000 61

 10 omega   94.00  178.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000   90.0000 84

 11 omega   18.00  168.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.3615    0.0000 -180.0000 150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0917507000
_diffrn_orient_matrix_UB_12      0.1333494000
_diffrn_orient_matrix_UB_13      0.0008749000
_diffrn_orient_matrix_UB_21      0.0596395000
_diffrn_orient_matrix_UB_22      -0.0496866000
_diffrn_orient_matrix_UB_23      0.0673540000
_diffrn_orient_matrix_UB_31      0.0871316000
_diffrn_orient_matrix_UB_32      -0.1063182000
_diffrn_orient_matrix_UB_33      -0.0304900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11421
_diffrn_reflns_theta_full        74.1026
_diffrn_reflns_theta_max         74.10
_diffrn_reflns_theta_min         4.01
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4782
_exptl_crystal_F_000             903.8311
_refine_diff_density_max         0.9417
_refine_diff_density_min         -0.7080
_refine_diff_density_rms         0.0579
_refine_ls_d_res_high            0.8016
_refine_ls_d_res_low             11.0198
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0428
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0428
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.7080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3038
_reflns_number_total             3983
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-10242.cif
_cod_data_source_block           2d
_cod_database_code               7234478
_chemical_oxdiff_formula         'C1 H1 O1 N1 Br1'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C6(H6), C5(H5), C20(H20), C13(H13), C17(H17), C23(H23),
 C2(H2), C16(H16), C19(H19), C14(H14), C22(H22), C21(H21), C15(H15)
;