Solvent-Dependent Stoichiometry in Perylene–7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound Single Crystals
Hu, Peng; Ma, Lin; Tan, Ke Jie; Jiang, Hui; Wei, Fengxia; Yu, Chuhuan; Goetz, Katelyn P.; Jurchescu, Oana D.; McNeil, L. E.; Gurzadyan, Gagik G.; Kloc, Christian; Crystal Growth & Design 14 (2014) 6376–; doi:10.1021/cg501206f

data_4512286
_publ_section_title
;
 Solvent-Dependent Stoichiometry in
 Perylene--7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound
 Single Crystals
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6376
_journal_paper_doi               10.1021/cg501206f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C72 H40 N4'
_chemical_formula_weight         961.1
_chemical_name_common            P3T1
_chemical_name_systematic
;
 Tetracyanoquinodimethane(perylene)2-perylene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.456(1)
_cell_angle_beta                 66.295(3)
_cell_angle_gamma                89.225(4)
_cell_formula_units_Z            1
_cell_length_a                   10.411(3)
_cell_length_b                   10.862(1)
_cell_length_c                   12.574(2)
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.96
_cell_volume                     1175.1(4)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Single crystal XRD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8285
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. '"
_exptl_crystal_density_diffrn    1.3577
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.63
_refine_ls_goodness_of_fit_ref   2.52
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2548
_reflns_number_total             4090
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg501206f_si_002.cif
_cod_data_source_block           (I)
_cod_depositor_comments
'Adding full bibliography for 4512285--4512286.cif.'
_cod_database_code               4512286