A twist-boat 1,3,5-triaryl-1,3,5-triazacyclohexane: X-ray analysis of the inclusion compound formed between 1,3,5-tris(<i>p</i>-nitrophenyl)-1,3,5-triazacyclohexane and pyridine
Adam, D.; McCabe, P. H.; Sim, G. A.; Bouchemma, A.; Acta Crystallographica Section C 49 (1993) 837–841; doi:10.1107/S0108270192012216

data_2001834
_publ_contact_author
;
  David Adam
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  Scotland
;
_publ_section_title
;
 A twist-boat 1,3,5-triaryl-1,3,5-triazacyclohexane: X-ray analysis of
 the inclusion compound formed between
 1,3,5-tris(<i>p</i>-nitrophenyl)-1,3,5-triazacyclohexane and pyridine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              837
_journal_page_last               841
_journal_paper_doi               10.1107/S0108270192012216
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H18 N6 O6.C5 H5 N '
_chemical_formula_sum            'C26 H23 N7 O6'
_chemical_formula_weight         529.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90
_cell_angle_beta                 93.11(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.848(3)
_cell_length_b                   10.636(3)
_cell_length_c                   23.216(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      10.7
_cell_volume                     2428.1(11)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius)'
_computing_data_collection       'CAD-4 (Enraf-Nonius)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965; Mallinson & Muir, 1985)'
_computing_publication_material  'GX (Mallinson & Muir, 1985)'
_computing_structure_refinement  'GX (Mallinson & Muir, 1985)'
_computing_structure_solution    'GX (Mallinson & Muir, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5022
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         3026
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma w = 1/[\s^2^(F)]'
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3026
_reflns_number_total             4432
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            mu1035.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Correcting the space group by changing it from 'P 21/n 1 1' to 'P 1 21/n 1'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-28

 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_cell_volume        2482(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2001834