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_7227244
_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            'C30 H12 F4 N4'
_chemical_formula_weight         504.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.930(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6573(11)
_cell_length_b                   7.1501(10)
_cell_length_c                   18.754(3)
_cell_measurement_reflns_used    10232
_cell_measurement_temperature    103
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.19
_cell_volume                     1152.4(3)
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.4533
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.90
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0061
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                1470
_reflns_number_total             2934
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6ce02116f1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7227244