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_7055452
_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         'C29 H23 N2 O, 0.5(C12 H4 N4), C7 H7 Cl'
_chemical_formula_sum            'C42 H32 Cl N4 O'
_chemical_formula_weight         644.17
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.87(3)
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                98.93(3)
_cell_formula_units_Z            2
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_cell_length_b                   10.339(2)
_cell_length_c                   16.807(3)
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.373
_cell_measurement_theta_min      1.257
_cell_volume                     1637.9(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.257
_exptl_absorpt_coefficient_mu    0.158
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.142(19)
_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'
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.1445
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.001
_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          0.3293
_refine_ls_wR_factor_ref         0.3695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             6003
_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_database_code               7055452
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              64199