Organic charge-transfer complexes for the selective accommodation of aromatic isomers using anthracene derivatives and TCNQ
Khan, Arshad; Wang, Mingliang; Usman, Rabia; Lu, Jiao; Sun, Hao; Du, Man; Zhang, Ruimin; Xu, Chunxiang; New J. Chem. 40 (2016) 5277–; doi:10.1039/C5NJ03442F

data_7055453
_publ_section_title
;
 Organic charge-transfer complexes for the selective accommodation of
 aromatic isomers using anthracene derivatives and TCNQ
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5277
_journal_paper_doi               10.1039/C5NJ03442F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C25 H20 N2 O, 0.5(C12 H4 N4), C8 H10'
_chemical_formula_sum            'C39 H32 N4 O'
_chemical_formula_weight         572.69
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_R_factor_all          0.0979
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3660
_reflns_number_total             5773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03442f2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7055452--7055454.cif.'
_cod_original_cell_volume        1574.6(7)
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_shelx_res_checksum              7030