Polymorphism-dependent fluorescence of bisthienylmaleimide with different responses to mechanical crushing and grinding pressure
Lin, Zhenghuan; Mei, Xiaofei; Yang, E.; Li, Xiaoju; Yao, Huimei; Wen, Guixiu; Chien, Ching-Ting; Chow, Tahsin J.; Ling, Qidan; CrystEngComm 16 (2014) 11018–; doi:10.1039/C4CE00963K

data_7218565
_publ_section_title
;
 Polymorphism-dependent fluorescence of bisthienylmaleimide with different
 responses to mechanical crushing and grinding pressure
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              11018
_journal_paper_doi               10.1039/C4CE00963K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H7 N O2 S2'
_chemical_formula_sum            'C12 H7 N O2 S2'
_chemical_formula_weight         261.31
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.331(4)
_cell_length_b                   7.626(3)
_cell_length_c                   28.392(11)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.87
_cell_volume                     2236.8(15)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14937
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1729P)^2^+1.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2621
_reflns_number_gt                2015
_reflns_number_total             2534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00963k2.cif
_cod_data_source_block           RC
_cod_depositor_comments
'Adding full bibliography for 7218565--7218566.cif.'
_cod_original_cell_volume        2237.0(16)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7218565
_refine_ls_r_factor_ref          0.0918