Recyclable mechanoluminescent luminogen: different polymorphs, different self-assembly effects of the thiophene moiety and recovered molecular packing via simple thermal-treatment
Wang, Can; Yu, Yun; Chai, Zhaofei; He, Fangdi; Wu, Chaozheng; Gong, Yanbin; Han, Mengmeng; Li, Qianqian; Li, Zhen; Materials Chemistry Frontiers 3 (2019) 32–; doi:10.1039/C8QM00411K

data_1554236
_publ_section_title
;
 Recyclable mechanoluminescent luminogen: different polymorphs, different
 self-assembly effects of the thiophene moiety and recovered molecular
 packing via simple thermal-treatment
;
_journal_issue                   1
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              32
_journal_paper_doi               10.1039/C8QM00411K
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C25 H20 S'
_chemical_formula_weight         352.47
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-03 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                64.477(7)
_cell_angle_beta                 78.704(7)
_cell_angle_gamma                77.452(8)
_cell_formula_units_Z            2
_cell_length_a                   8.886(4)
_cell_length_b                   10.971(5)
_cell_length_c                   11.261(5)
_cell_measurement_reflns_used    1117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.19
_cell_measurement_theta_min      2.90
_cell_volume                     960.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6391
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        24.385
_diffrn_reflns_theta_max         24.385
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
; 
 Flack x determined using 926 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.13(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_full    0.617
_reflns_Friedel_fraction_max     0.617
_reflns_number_gt                3083
_reflns_number_total             5056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qm00411k4.cif
_cod_data_source_block           mo_180510A_0m
_cod_original_cell_volume        960.5(7)
_cod_database_code               1554236
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              47914
_shelx_hkl_checksum              80049