1,9-Diazaoctacyclo[22.6.1.1^3,7^.1^9,16^.2^18,31^.0^10,15^.2^21,16^.0^24,29^]tetratriaconta-3,5,7(30),10(15),11,13,16(31),17,19,21,23(36),24(29),25,27,32,34-hexadecaene
G. Senthil Kumar; K. Chinnakali; K. Sekar; P. Rajakumar; Hoong-Kun Fun; Acta Crystallographica Section E 62 (2006) o3455–o3456; doi:10.1107/S1600536806027693

data_2209948
_publ_section_title
1,9-Diazaoctacyclo[22.6.1.1^3,7^.1^9,16^.2^18,31^.0^10,15^.2^21,16^.0^24,29^]tetratriaconta-3,5,7(30),10(15),11,13,16(31),17,19,21,23(36),24(29),25,27,32,34-hexadecaene
_journal_coeditor_code           LH2138
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3455
_journal_page_last               o3456
_journal_paper_doi               10.1107/S1600536806027693
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C34 H24 N2'
_chemical_formula_moiety         'C34 H24 N2'
_chemical_formula_sum            'C34 H24 N2'
_chemical_formula_weight         460.55
_chemical_name_systematic
;
1,9-Diazaoctacyclo[22.6.1.1^3,7^.1^9,16^.2^18,31^.0^10,15^.2^21,16^.0^24,29^]
tetratriaconta-3,5,7(30),10(15),11,13,16(31),17,19,21,23(36),24(29),
25,27,32,34-hexadecaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.350(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1137(10)
_cell_length_b                   11.5719(6)
_cell_length_c                   10.0137(5)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.68
_cell_volume                     2330.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_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(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29997
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0719
_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^)+(0.0553P)^2^+1.152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                3241
_reflns_number_total             5328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209948
_cod_database_fobs_code          2209948