Structure and Characterization of Charge Transfer Complexes of Benzo[1,2-b:3,4-b’:5,6-b”]trithiophene [C3h-BTT]
Qin, Qian; Mague, Joel T.; Moses, Khadija Z.; Carnicom, Elizabeth M.; Cava, Robert J.; CrystEngComm  (2017) –; doi:10.1039/C7CE01471F

data_7229320
_publ_section_title
;
 Structure and Characterization of Charge Transfer Complexes of
 Benzo[1,2-b:3,4-b&#x2019;:5,6-b&#x201D;]trithiophene [C3h-BTT]
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01471F
_journal_year                    2017
_chemical_formula_moiety         'C12 H4 N4, C12 H6 S3, C7 H8'
_chemical_formula_sum            'C31 H18 N4 S3'
_chemical_formula_weight         542.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                67.768(1)
_cell_angle_beta                 73.706(1)
_cell_angle_gamma                88.504(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0658(3)
_cell_length_b                   11.3445(3)
_cell_length_c                   11.9815(3)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1573
_cell_measurement_theta_min      4.1685
_cell_volume                     1330.94(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
_computing_structure_refinement
'<i>SHELXL 2014/7</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18485
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.236
_diffrn_reflns_theta_min         4.168
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2016)'
_exptl_crystal_colour            'dark yellow-brown'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   0.806
_exptl_transmission_factor_min   0.650
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0769P)^2^+3.0376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4279
_reflns_number_total             5135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01471f1.cif
_cod_data_source_block           RAP115_0m
_cod_database_code               7229320
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.500
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              1322