1,9,26-Triazahexacyclo[17.6.1.1^3,7^.1^9,16^.0^10,15^.0^20,25^]pentacosa-3,5,7(26),10(15),11,13,16(27),17,19(28),20(25),21,23-dodecaene
G. Senthil Kumar; K. Chinnakali; M. Gayatri Swaroop; P. Rajakumar; Hoong-Kun Fun; Acta Crystallographica Section E 62 (2006) o2608–o2610; doi:10.1107/S1600536806020514

data_2209665
_publ_section_title
1,9,26-Triazahexacyclo[17.6.1.1^3,7^.1^9,16^.0^10,15^.0^20,25^]pentacosa-3,5,7(26),10(15),11,13,16(27),17,19(28),20(25),21,23-dodecaene
_journal_coeditor_code           SJ2088
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2608
_journal_page_last               o2610
_journal_paper_doi               10.1107/S1600536806020514
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H19 N3'
_chemical_formula_moiety         'C25 H19 N3'
_chemical_formula_sum            'C25 H19 N3'
_chemical_formula_weight         361.43
_chemical_name_systematic
;
1,9,26-Triazahexacyclo[17.6.1.1^3,7^.1^9,16^.0^10,15^.0^20,25^]
pentacosa-3,5,7(26),10(15),11,13,16(27),17,19(28),20(25),21,23-dodecaene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9027(7)
_cell_length_b                   11.3107(3)
_cell_length_c                   8.7157(5)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.100
_cell_measurement_theta_min      2.627
_cell_volume                     1792.48(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24681
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          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^)+(0.0566P)^2^+1.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                1927
_reflns_number_total             2064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2088.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.48(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209665
_cod_database_fobs_code          2209665