1^4^,5^4^-Dichloro-3(2,7),7(2,7)-dinaphthalena-2,4,6,8-tetraoxa-1(2,6),5(2,6)-di(1,3,5-triazina)octaphane
Sang, Qiu-Guang; Yang, Jing-Kui; Acta Crystallographica Section E 67 (2011) o2525–; doi:10.1107/S160053681103460X

data_2231789
_publ_section_title
;
 1^4^,5^4^-Dichloro-3(2,7),7(2,7)-dinaphthalena-2,4,6,8-tetraoxa-1(2,6),5(2,6)-di(1,3,5-triazina)octaphane
;
_journal_coeditor_code           ZS2134
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2525
_journal_paper_doi               10.1107/S160053681103460X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H12 Cl2 N6 O4'
_chemical_formula_moiety         'C26 H12 Cl2 N6 O4'
_chemical_formula_sum            'C26 H12 Cl2 N6 O4'
_chemical_formula_weight         543.32
_chemical_name_common
;
1^4^,5^4^-Dichloro-3(2,7),7(2,7)-dinaphthalena-2,4,6,8-
tetraoxa-1(2,6),5(2,6)-di(1,3,5-triazina)octaphane
Dichlorotetraoxacalix[2]naphthalene[2]triazine
;
_chemical_name_systematic
;
5,19-dichloro-2,8,16,22-tetraoxa-4,6,18,20,32,36-
hexaazaheptacyclo[21.5.3.2^9,12^.1^3,7^.1^11,15^.1^17,21^.0^26,30^]
hexatriaconta-
1(29),3,5,7(36),9,11,13,15(33),17(32),18,20,23(31),24,26(30),27,34-hexadecaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.514(3)
_cell_length_b                   7.967(3)
_cell_length_c                   18.527(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.89
_cell_volume                     2289.8(11)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5492
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0010P)^2^+2.800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2582
_reflns_number_total             4266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231789
_cod_database_fobs_code          2231789