Dicyano- and tetracyanopentacene: foundation of an intriguing new class of easy-to-synthesize organic semiconductors.
Glöcklhofer, Florian; Petritz, Andreas; Karner, Esther; Bojdys, Michael J.; Stadlober, Barbara; Fröhlich, Johannes; Unterlass, Miriam M.; Journal of materials chemistry. C 5 (2017) 2603–2610; doi:10.1039/c7tc00143f

data_7236700
_publ_section_title
;
 Dicyano- and tetracyanopentacene: foundation of an intriguing new class
 of easy-to-synthesize organic semiconductors.
;
_journal_issue                   10
_journal_name_full               'Journal of materials chemistry. C'
_journal_page_first              2603
_journal_page_last               2610
_journal_paper_doi               10.1039/c7tc00143f
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C26 H10 N4'
_chemical_formula_weight         378.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                75.176(6)
_cell_angle_beta                 87.062(7)
_cell_angle_gamma                81.316(6)
_cell_formula_units_Z            1
_cell_length_a                   3.7327(4)
_cell_length_b                   11.2986(10)
_cell_length_c                   12.3560(13)
_cell_measurement_reflns_used    1933
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     497.94(9)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II 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  0.039
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8470
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.2619
_exptl_crystal_description       plate
_exptl_crystal_F_000             194
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: nitrobenzene'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.24
_refine_ls_goodness_of_fit_ref   1.72
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    20
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0134
_refine_ls_shift/su_mean         0.0017
_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          0.0508
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                1305
_reflns_number_total             2441
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7tc00143f2.cif
_cod_data_source_block           tetracyanopentacene
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7236700
_platon_squeeze_void_probe_radius 1.20