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#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/01/2000180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000180
loop_
_publ_author_name
'Britton, D.'
'Norman, R. E.'
'Que, Jnr, L.'
_publ_section_title
;
 Tris[(2-pyridinium)methyl]amine perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2415
_journal_page_last               2417
_journal_paper_doi               10.1107/S0108270191006194
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C18 H21 N4,3(Cl1 O4)'
_chemical_formula_sum            'C18 H21 Cl3 N4 O12'
_chemical_formula_weight         591.74
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.289(3)
_cell_length_b                   13.289(3)
_cell_length_c                   13.289(3)
_cell_volume                     2346.8(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.460
_exptl_crystal_density_diffrn    1.675(2)
_exptl_crystal_F_000             1216
_cod_data_source_file            cr0325.cif
_cod_data_source_block           cr0325a
_cod_original_cell_volume        2347(2)
_cod_database_code               2000180
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 .90502(8) .9050 .9050
Cl2 .58938(8) .5894 .5894
Cl3 .21428(8) .2143 .2143
O11 .8423(3) .8423 .8423
O12 .8798(3) 1.0089(2) .8875(3)
O21 .6516(3) .6516 .6516
O22 .6342(3) .5811(3) .4923(3)
O31 .1522(2) .1522 .1522
O32 .1579(3) .2498(2) .3006(2)
N1 .4000(3) .4000 .4000
N2 .2844(3) .2295(3) .4787(3)
C1 .3544(3) .2799(3) .5319(3)
C2 .4054(4) .2282(4) .6049(3)
C3 .3824(4) .1268(4) .6219(4)
C4 .3090(4) .0797(3) .5682(4)
C5 .2605(3) .1328(4) .4943(4)
C6 .3702(3) .3886(3) .50657(3)
H2N .244(4) .264(4) .444(4)
H2 .4588 .2612 .6411
H3 .4154 .0908 .6749
H4 .2914 .0109 .5816
H5 .2102 .1020 .4533
H61 .3095 .4240 .5179
H62 .4216 .4140 .5488
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12127123
