Electrochemical amphotericity and NIR absorption induced via the step-wise protonation of fused quinoxaline-tetrathiafulvalene-pyrroles.
Park, Jung Su; Tran, Trang Thu; Kim, Jongmin; Sessler, Jonathan L.; Chemical communications (Cambridge, England) 54 (2018) 4553–4556; doi:10.1039/c8cc02018c

data_7121482
_publ_section_title
;
 Electrochemical amphotericity and NIR absorption induced via the
 step-wise protonation of fused quinoxaline-tetrathiafulvalene-pyrroles.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4553
_journal_page_last               4556
_journal_paper_doi               10.1039/c8cc02018c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C14 H7 N3 S4'
_chemical_formula_sum            'C14 H7 N3 S4'
_chemical_formula_weight         345.47
_chemical_name_common            Quinoxaline-TTF-pyrrole
_chemical_name_systematic
;
 2-(5H-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene)-[1,3]dithiolo[4,5-g]quinoxaline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2014.1-1'
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.846(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2126(3)
_cell_length_b                   17.1917(7)
_cell_length_c                   10.7279(5)
_cell_measurement_reflns_used    7996
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.0731
_cell_measurement_theta_min      2.2435
_cell_volume                     1325.47(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44088
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0661
_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^)+(0.1131P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2176
_reflns_number_total             3234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02018c2.cif
_cod_data_source_block           TTF-Qx-Pyrrole
_cod_depositor_comments
'Adding full bibliography for 7121482--7121484.cif.'
_cod_database_code               7121482
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-4
_shelx_res_checksum              78430