Single-crystal growth, structures, charge transfer and transport properties of anthracene-F4TCNQ and tetracene-F4TCNQ charge-transfer compounds
Hu, Peng; Li, Henan; Li, Yongxin; Jiang, Hui; Kloc, Christian; CrystEngComm 19 (2017) 618–; doi:10.1039/C6CE02116F

data_7227243
_publ_section_title
;
 Single-crystal growth, structures, charge transfer and transport
 properties of anthracene-F4TCNQ and tetracene-F4TCNQ charge-transfer
 compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              618
_journal_paper_doi               10.1039/C6CE02116F
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C26 H10 F4 N4'
_chemical_formula_weight         454.38
_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
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.567(2)
_cell_angle_beta                 107.241(2)
_cell_angle_gamma                97.513(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7854(3)
_cell_length_b                   8.2932(3)
_cell_length_c                   9.4320(3)
_cell_measurement_reflns_used    7042
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      66.9914
_cell_measurement_theta_min      4.9911
_cell_volume                     494.35(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1766
_diffrn_reflns_theta_full        67.66
_diffrn_reflns_theta_max         67.66
_diffrn_reflns_theta_min         4.99
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.477
_refine_ls_extinction_coef       0.07(2)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.624
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.624
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1271
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3802
_refine_ls_wR_factor_ref         0.3883
_reflns_number_gt                1425
_reflns_number_total             1766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02116f1.cif
_cod_data_source_block           sme34s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227243--7227244.cif.
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_cod_database_code               7227243
_shelx_res_checksum              81115