3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions
Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Acta Crystallographica Section B 56 (2000) 287–298; doi:10.1107/S0108768199014032

data_2102033
_publ_section_title
;3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene,
 C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures
 in two and three dimensions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               298
_journal_paper_doi               10.1107/S0108768199014032
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'C24 H40 N6, C12 H10 O2, 2(C12 H9 O2), 2(H2 O)'
_chemical_formula_sum            'C60 H72 N6 O8'
_chemical_formula_weight         1005.23
_chemical_name_systematic
;
3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29),
12,14(30),24,27-hexaene -- 4,4'-Biphenol --Water (1/3/2)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3442(4)
_cell_length_b                   7.6496(3)
_cell_length_c                   29.1745(9)
_cell_measurement_reflns_used    4832
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      4.20
_cell_volume                     2577.29(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'NRCVAX-96, ORTEP (Johnson, 1976), PLATON (Spek, 1999)'
_computing_publication_material
'NRCVAX-96, SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'NRCVAX-96 and SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .070
_diffrn_reflns_av_sigmaI/netI    .0915
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19716
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         4.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_T_max  .9966
_exptl_absorpt_correction_T_min  .9787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .04
_refine_diff_density_max         .157
_refine_diff_density_min         -.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      .843
_refine_ls_R_factor_all          .1037
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1048
_reflns_number_gt                2686
_reflns_number_total             4832
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na0100.cif
_cod_data_source_block           9911
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2577.29(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102033