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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000512.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_2000512
loop_
_publ_author_name
'Szalda, D. J.'
'Fujita, E.'
_publ_section_title
;Structures of <i>racemic</i> and <i>meso</i>
 (5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II)
 perchlorate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1767
_journal_page_last               1771
_journal_paper_doi               10.1107/S0108270192002397
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H32 N4 Ni1,2(Cl1 O4)'
_chemical_formula_sum            'C16 H32 Cl2 N4 Ni O8'
_chemical_formula_weight         538
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.759(3)
_cell_length_b                   17.016(3)
_cell_length_c                   13.661(3)
_cell_volume                     4593.1(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             2284
_cod_data_source_file            cr0408.cif
_cod_data_source_block           cr0408a
_cod_original_cell_volume        4593(2)
_cod_original_formula_sum        'C16 H32 Cl2 N4 Ni1 O8'
_cod_database_code               2000512
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .12406(3) .10700(4) .19428(5) .0373
N(1) .1828(2) .1939(3) .2201(4) .049
C(2) .1676(3) .2244(3) .3188(5) .064
C(3) .0933(3) .2178(3) .3340(5) .060
N(4) .0745(2) .1375(2) .3055(3) .042
C(5) .0253(3) .1033(4) .3486(4) .045
C(5') -.0154(4) .1418(4) .4274(5) .083
C(6) .0023(3) .0227(3) .3215(4) .053
C(7) .0463(3) -.0276(3) .2573(4) .047
C(7') .1094(3) -.0538(3) .3117(5) .067
C(7") .0043(3) -.0997(3) .2270(5) .070
N(8) .0655(2) .0193(3) .1701(3) .044
C(9) .0955(3) -.0283(4) .0904(5) .063
C(10) .1250(3) .0273(4) .0190(4) .065
N(11) .1671(2) .0836(3) .0745(3) .047
C(12) .2205(3) .1105(4) .0358(5) .060
C(12') .2445(4) .0900(4) -.0644(5) .087
C(13) .2645(3) .1666(4) .0911(6) .080
C(14) .2567(3) .1757(4) .2009(6) .065
C(14') .2761(3) .1012(4) .2562(5) .085
C(14") .3013(3) .2448(4) .2351(6) .102
Cl(1) .17411(9) .39931(11) .08855(14) .067
O(11) .1326(3) .4551(3) .0462(5) .131
O(12) .1740(4) .4060(4) .1870(5) .178
O(13) .1504(4) .3248(3) .0716(5) .143
O(14) .2375(3) .4060(4) .0524(7) .201
Cl(2) -.04630(9) .18444(9) .09089(13) .058
O(21) -.0985(3) .2099(3) .0306(4) .110
O(22) -.0635(2) .1103(3) .1309(3) .079
O(23) -.0364(3) .2371(4) .1654(5) .141
O(24) .0133(3) .1748(3) .0374(4) .116
H(1) .1743(2) .2351(3) .1747(4) ?
H(21) .1909(3) .1942(3) .3667(5) ?
H(22) .1812(3) .2778(3) .3235(5) ?
H(31) .0702(3) .2550(3) .2944(5) ?
H(32) .0825(3) .2267(3) .4009(5) ?
H(51) -.0494(4) .1065(4) .4496(5) ?
H(52) -.0361(4) .1879(4) .4022(5) ?
H(53) .0134(4) .1554(4) .4804(5) ?
H(61) -.0043(3) -.0054(3) .3808(4) ?
H(62) -.0399(3) .0283(3) .2887(4) ?
H(71) .0966(3) -.0838(3) .3674(5) ?
H(72) .1343(3) -.0090(3) .3322(5) ?
H(73) .1366(3) -.0851(3) .2697(5) ?
H(74) .0308(3) -.1328(3) .1862(5) ?
H(75) -.0348(3) -.0830(3) .1923(5) ?
H(76) -.0091(3) -.1279(3) .2838(5) ?
H(8) .0229(2) .0397(3) .1502(3) ?
H(91) .0615(3) -.0593(4) .0599(5) ?
H(92) .1298(3) -.0617(4) .1159(5) ?
H(111) .0899(3) .0544(4) -.0145(4) ?
H(112) .1521(3) -.0004(4) -.0270(4) ?
H(121) .2855(4) .1171(4) -.0777(5) ?
H(122) .2113(4) .1049(4) -.1111(5) ?
H(123) .2521(4) .0350(4) -.0684(5) ?
H(131) .3099(3) .1509(4) .0797(6) ?
H(132) .2571(3) .2171(4) .0634(6) ?
H(141) .3224(3) .0895(4) .2444(5) ?
H(142) .2488(3) .0588(4) .2343(5) ?
H(143) .2692(3) .1090(4) .3243(5) ?
H(144) .2969(3) .2512(4) .3039(6) ?
H(145) .2873(3) .2917(4) .2031(6) ?
H(146) .3472(3) .2343(4) .2194(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni N(1) 1.914(4)
Ni N(4) 1.881(4)
Ni N(8) 1.916(4)
Ni N(11) 1.887(5)
N(1) C(2) 1.475(7)
C(2) C(3) 1.486(8)
C(3) N(4) 1.470(6)
N(4) C(5) 1.277(6)
C(5) C(5') 1.494(7)
C(5) C(6) 1.492(7)
C(6) C(7) 1.502(7)
C(7) C(7') 1.518(7)
C(7) C(7") 1.539(7)
C(7) N(8) 1.483(6)
N(8) C(9) 1.481(6)
C(9) C(10) 1.479(8)
C(10) N(11) 1.478(7)
N(11) C(12) 1.266(7)
C(12) C(12') 1.491(8)
C(12) C(13) 1.496(9)
C(13) C(14) 1.515(9)
C(14) C(14') 1.524(8)
C(14) C(14") 1.543(8)
C(14) N(1) 1.515(7)
Cl(1) O(11) 1.382(5)
Cl(1) O(12) 1.359(6)
Cl(1) O(13) 1.371(5)
Cl(1) O(14) 1.352(6)
Cl(2) O(21) 1.389(5)
Cl(2) O(22) 1.417(4)
Cl(2) O(23) 1.370(5)
Cl(2) O(24) 1.396(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053370