A high contrast mechanochromic luminescent diacetylene-linked bis-benzothiadiazole derivative
Echeverri, Marcelo; Ruiz, Constanza; Gómez-Lor, Berta; CrystEngComm 23 (2021) 5925–5930; doi:10.1039/D1CE00462J

data_7243202
_publ_section_title
;
 A high contrast mechanochromic luminescent diacetylene-linked
 bis-benzothiadiazole derivative
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5925
_journal_page_last               5930
_journal_paper_doi               10.1039/D1CE00462J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C42 H50 N4 S2'
_chemical_formula_weight         674.98
_chemical_name_common            M1015F18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                68.5122(14)
_cell_angle_beta                 88.3620(15)
_cell_angle_gamma                84.7067(16)
_cell_formula_units_Z            10
_cell_length_a                   7.7495(2)
_cell_length_b                   33.5689(8)
_cell_length_c                   39.6305(9)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.2738
_cell_measurement_theta_min      2.4706
_cell_volume                     9551.9(4)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_unetI/netI     0.1812
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            134454
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2171
_refine_ls_number_reflns         34850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2474
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0903P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.2341
_reflns_number_gt                11926
_reflns_number_total             34850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00462j2.cif
_cod_data_source_block           02169BertaGomez
_cod_depositor_comments          'Adding full bibliography for 7243202.cif.'
_cod_database_code               7243202
_shelx_res_checksum              84014