Diarylmaleic anhydrides: unusual organic luminescence, multi-stimuli response and photochromism
Mei, Xiaofei; Wang, Jingwei; Zhou, Zhonggao; Wu, Shiyi; Huang, Limei; Lin, Zhenghuan; Ling, Qidan; Journal of Materials Chemistry C 5 (2017) 2135–; doi:10.1039/C6TC05519B

data_7236462
_publ_section_title
;
 Diarylmaleic anhydrides: unusual organic luminescence, multi-stimuli
 response and photochromism
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2135
_journal_paper_doi               10.1039/C6TC05519B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C12 H6 O3 S2'
_chemical_formula_sum            'C12 H6 O3 S2'
_chemical_formula_weight         262.31
_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     direct
_audit_creation_date             2015-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
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_audit_update_record
;
2016-11-19 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.460(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1632(4)
_cell_length_b                   5.75337(13)
_cell_length_c                   12.5157(3)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    284.06(10)
_cell_measurement_theta_max      73.9200
_cell_measurement_theta_min      5.8370
_cell_volume                     1086.91(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      284.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9607
_diffrn_measured_fraction_theta_max 0.9607
_diffrn_measurement_details
;
  1 omega -113.00  -13.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -57.0000 -150.0000 100

  2 omega  -50.00   33.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999   38.0000    0.0000 83

  3 omega   23.00   97.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -       41.1999 -125.0000 -180.0000 74

  4 omega   33.00   98.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  150.0000 65

  5 omega   78.00  178.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000  -60.0000 100

  6 omega   94.00  178.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000 -180.0000 84

  7 omega   94.00  178.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000 -150.0000 84

  8 omega   30.00   91.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   90.0000 61

  9 omega   30.00   91.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  150.0000 61

 10 omega   33.00  121.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -150.0000 88

 11 omega   33.00   98.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000 -120.0000 65

 12 omega -113.00  -44.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -57.0000  -60.0000 69

 13 omega -113.00  -13.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -57.0000   30.0000 100
;
_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      -0.0022825000
_diffrn_orient_matrix_UB_12      0.0488506000
_diffrn_orient_matrix_UB_13      0.1207297000
_diffrn_orient_matrix_UB_21      0.1016354000
_diffrn_orient_matrix_UB_22      0.0249563000
_diffrn_orient_matrix_UB_23      0.0124086000
_diffrn_orient_matrix_UB_31      -0.0091877000
_diffrn_orient_matrix_UB_32      0.2620401000
_diffrn_orient_matrix_UB_33      -0.0237024000
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        74.0832
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         5.86
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41230
_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    1.6029
_exptl_crystal_F_000             540.2109
_refine_diff_density_max         0.7712
_refine_diff_density_min         -0.4453
_refine_diff_density_rms         0.1080
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             7.5472
_refine_ls_goodness_of_fit_ref   1.0495
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0495
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1809
_reflns_number_total             2125
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6tc05519b2.cif
_cod_data_source_block           LZH-GC
_cod_original_cell_volume        1086.91(4)
_cod_database_code               7236462
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C7(H7), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'