1,8,16,23-Tetrakis(2-cyanobenzyl)bis-<i>p</i>-xylylbis-<i>m</i>-xylyldiamine
Bai, Hong-Ye; Wu, Hua; Ma, Jian-Fang; Acta Crystallographica Section E 64 (2008) o2142–; doi:10.1107/S1600536808033473

data_2220009
_publ_section_title
;
 1,8,16,23-Tetrakis(2-cyanobenzyl)bis-<i>p</i>-xylylbis-<i>m</i>-xylyldiamine
;
_journal_coeditor_code           TK2307
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2142
_journal_paper_doi               10.1107/S1600536808033473
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C64 H56 N8'
_chemical_formula_moiety         'C64 H56 N8'
_chemical_formula_sum            'C64 H56 N8'
_chemical_formula_weight         937.17
_chemical_name_common
;
1,8,16,23-Tetrakis(2-cyanobenzyl)bis-<i>p</i>-xylylbis-<i>m</i>-xylyldiamine
;
_chemical_name_systematic
;
2,2',2'',2'''-[3,7,11,15-tetraaza-1(1,4),5(1,3),9(1,4),13(1,3)-
tetrabenzenacyclohexadecaphane-3,7,11,15-
tetrayltetramethylene]tetrabenzonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.26(2)
_cell_angle_beta                 73.012(19)
_cell_angle_gamma                83.40(2)
_cell_formula_units_Z            1
_cell_length_a                   9.084(5)
_cell_length_b                   10.999(8)
_cell_length_c                   14.160(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1295.0(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12846
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.152
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.072P)^2^+0.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.158
_refine_ls_wR_factor_ref         0.188
_reflns_number_gt                2846
_reflns_number_total             5868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2307.cif
_cod_data_source_block           I
_cod_database_code               2220009
_cod_database_fobs_code          2220009