Probing the nature of donor-acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers.
Anderson, Trent E.; Culver, Evan W.; Badía-Domínguez, Irene; Wilcox, Wyatt D.; Buysse, Claire E.; Ruiz Delgado, M. Carmen; Rasmussen, Seth C.; Physical chemistry chemical physics : PCCP  (2021) –; doi:10.1039/d1cp04603a

data_7243961
_publ_section_title
;
 Probing the nature of donor-acceptor effects in conjugated materials: a
 joint experimental and computational study of model conjugated oligomers.
;
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/d1cp04603a
_journal_year                    2021
_chemical_formula_moiety         'C6 H3 Br N2 S'
_chemical_formula_sum            'C6 H3 Br N2 S'
_chemical_formula_weight         215.07
_chemical_melting_point          351
_chemical_name_common            4-Bromobenzo[c][1,2,5]thiadiazole
_chemical_name_systematic        4-Bromobenzo[c][1,2,5]thiadiazole
_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_creation_date             2017-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2021-06-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                68.754(7)
_cell_angle_beta                 76.414(7)
_cell_angle_gamma                69.876(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1075(10)
_cell_length_b                   7.1970(12)
_cell_length_c                   7.6350(10)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.784
_cell_measurement_theta_min      6.275
_cell_volume                     339.06(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6734
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.672
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_min         6.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.415
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) 
was 0.1009 before and 0.0594 after correction. The Ratio of minimum to 
maximum transmission is 0.6594. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0415P)^2^+0.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1150
_reflns_number_total             1192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp04603a2.cif
_cod_data_source_block           cu_txa02_0m
_cod_database_code               7243961
_shelx_estimated_absorpt_t_max   0.555
_shelx_estimated_absorpt_t_min   0.241
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
;