6<i>H</i>,13<i>H</i>-5,12:7,14-Dimethanodinaphtho[2,3-<i>d</i>:2,3-<i>i</i>][1,3,6,8]tetraazecine
Rivera, Augusto; Maldonado, Mauricio; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o1061–; doi:10.1107/S1600536812010185

data_2234088
_publ_section_title
;
 6<i>H</i>,13<i>H</i>-5,12:7,14-Dimethanodinaphtho[2,3-<i>d</i>:2,3-<i>i</i>][1,3,6,8]tetraazecine
;
_journal_coeditor_code           BG2445
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1061
_journal_paper_doi               10.1107/S1600536812010185
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H20 N4'
_chemical_formula_moiety         'C24 H20 N4'
_chemical_formula_sum            'C24 H20 N4'
_chemical_formula_weight         364.5
_chemical_name_common
;
6<i>H</i>,13<i>H</i>-5:12,7:14-
Dimethanodinaphtho[2,3-<i>d</i>:2,3-<i>i</i>][1,3,6,8]tetraazecine
;
_chemical_name_systematic
;
1,12,14,25-
tetraazaheptacyclo[12.12.1.1^12,25^.0^2,11^.0^4,9^.0^15,24^.0^17,22^]octacosa-
2,4(9),5,7,10,15,17(22),18,20,23-decaene
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1996(2)
_cell_length_b                   7.1996(2)
_cell_length_c                   17.4511(5)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      5.06
_cell_volume                     904.56(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method       'Rotation method,  \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4873
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         5.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_constraints    4
_refine_ls_number_parameters     51
_refine_ls_number_reflns         273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0027
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0767
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                268
_reflns_number_total             273
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bg2445.cif
_cod_data_source_block           I
_cod_original_cell_volume        904.56(6)
_cod_database_code               2234088
_cod_database_fobs_code          2234088