Hexaazatriphenylenehexacarboxamide Solvate Exhibiting π-Complexation in the Solid State
Beeson, J. C.; Czarnik, A. W.; Fitzgerald, L. J.; Gerkin, R. E.; Acta Crystallographica Section C 52 (1996) 724–729; doi:10.1107/S0108270195011036

data_2004577
_publ_section_title
;
 Hexaazatriphenylenehexacarboxamide Solvate Exhibiting \p-Complexation
 in the Solid State
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              724
_journal_page_last               729
_journal_paper_doi               10.1107/S0108270195011036
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H12 N12 O6,2(C2 H6 O1 S1),0.5(H2 O1)'
_chemical_formula_sum            'C22 H25 N12 O8.5 S2'
_chemical_formula_weight         657.63
_chemical_name_common            'hexaazatriphenylenehexacarboxamide solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.54(3)
_cell_angle_beta                 99.02(5)
_cell_angle_gamma                92.72(4)
_cell_formula_units_Z            2
_cell_length_a                   12.723(4)
_cell_length_b                   13.429(2)
_cell_length_c                   8.737(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.3
_cell_volume                     1427.8(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC5S
_diffrn_measurement_method       ' \w-2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        '+- 3.9 (av. max. relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type
' empirical,\y-scan, six scans  (North, Phillips \& Mathews, 1968)'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             682
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_exptl_crystal_size_mid          0.38
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_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4120
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\s~F~^-2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          4120
_reflns_number_total             8312
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            bk1108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s~F~^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=\s~F~^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1428(2)
_cod_original_formula_sum        'C22 H25 N12 O8.50 S2'
_cod_database_code               2004577