A tetrathiafulvalene vinylogue-based double-layer polymer thin film as a highly sensitive and selective TNT sensor
Shahrokhi, Farshid; Zhao, Yuming; New Journal of Chemistry 43 (2019) 5277–; doi:10.1039/C8NJ06467A

data_7058217
_publ_section_title
;
 A tetrathiafulvalene vinylogue-based double-layer polymer thin film as a
 highly sensitive and selective TNT sensor
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5277
_journal_paper_doi               10.1039/C8NJ06467A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C58 H38 O4'
_chemical_formula_sum            'C58 H38 O4'
_chemical_formula_weight         798.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-09 deposited with the CCDC.    2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2071(7)
_cell_length_b                   34.1615(14)
_cell_length_c                   14.3823(7)
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      4.21
_cell_volume                     8454.2(6)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12679
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.369
_diffrn_reflns_theta_min         4.210
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
; 
 Flack x determined using 1239 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0538P)^2^+5.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.863
_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                3349
_reflns_number_total             3862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06467a2.cif
_cod_data_source_block           mun1807
_cod_depositor_comments
'Adding full bibliography for 7058217--7058218.cif.'
_cod_database_code               7058217
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              80490