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_7121484
_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         'C33H26N3O2S7, CH4O3S,CH3O3S,CHCl3'
_chemical_formula_sum            'C36 H34 Cl3 N3 O8 S9'
_chemical_formula_weight         1031.55
_chemical_name_common            Ts-Qx-TTF-pyrrole,2MSA
_chemical_name_systematic
;
2-(5H-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene)-6,7-bis(2,5-dimethylthiophen-3-yl)-[1,3]dithiolo[4,5-g]quinoxaline
;
_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-2017/1
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                109.3710(12)
_cell_angle_beta                 93.9288(12)
_cell_angle_gamma                103.0890(13)
_cell_formula_units_Z            2
_cell_length_a                   10.8535(3)
_cell_length_b                   12.4996(4)
_cell_length_c                   18.2429(5)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      77.667
_cell_measurement_theta_min      2.599
_cell_volume                     2246.20(12)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63643
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.667
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.202
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   1.00
_exptl_transmission_factor_min   0.57
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+2.8076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8054
_reflns_number_total             9367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02018c2.cif
_cod_data_source_block           No2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121482--7121484.cif.
;
_cod_original_cell_volume        2246.19(11)
_cod_database_code               7121484
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.637
_exptl_absorpt_special_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_shelx_res_checksum              29865