Growth direction dependent separate-channel charge transport in the organic weak charge-transfer co-crystal of anthracene-DTTCNQ.
Jiang, Hui; Ye, Jun; Hu, Peng; Zhu, Shengli; Liang, Yanqin; Cui, Zhenduo; Kloc, Christian; Hu, Wenping; Materials horizons 9 (2022) 1057–1067; doi:10.1039/d1mh01767e

data_1565832
_publ_section_title
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 Growth direction dependent separate-channel charge transport in the
 organic weak charge-transfer co-crystal of anthracene-DTTCNQ.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1057
_journal_page_last               1067
_journal_paper_doi               10.1039/d1mh01767e
_journal_volume                  9
_journal_year                    2022
_chemical_formula_sum            'C30 H14 N4 S2'
_chemical_formula_weight         494.57
_chemical_name_systematic        Anthracene-DTTCNQ
_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_update_record
;
2019-05-11 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                61.214(2)
_cell_angle_beta                 89.717(2)
_cell_angle_gamma                73.611(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3775(4)
_cell_length_b                   9.3783(6)
_cell_length_c                   9.4318(6)
_cell_measurement_reflns_used    6751
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.3769
_cell_measurement_theta_min      2.4943
_cell_volume                     542.00(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27227
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'Dark Green/ Black'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             254
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0347P)^2^+0.6906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2520
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh01767e2.cif
_cod_data_source_block           Anthracene-DTTCNQ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565832.cif.
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_cod_database_code               1565832
_shelx_res_checksum              9002