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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001663.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_2001663
loop_
_publ_author_name
'Bond, M. R.'
'Willett, R. D.'
_publ_section_title
;
 Structures of tetrakis(2-amino-6-methylpyridinium)
 catena-bis(acetonitrile)tetradeca-μ-chloro-pentanickelate(II)
 and bis(3-picolinium)
 catena-diaquaocta-μ-chloro-trinickelate(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              861
_journal_page_last               865
_journal_paper_doi               10.1107/S0108270192009600
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H42 Cl14 N10 Ni5'
_chemical_formula_weight         1308.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.090(10)
_cell_angle_beta                 73.650(10)
_cell_angle_gamma                70.870(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6860(10)
_cell_length_b                   12.483(2)
_cell_length_c                   12.933(2)
_cell_volume                     1240.4(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.670
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_F_000             658
_cod_data_source_file            st0571.cif
_cod_data_source_block           st0571_structure_1_of_2
_cod_database_code               2001663
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni(1) 0 0 0 .0290(10)
Ni(2) .0399(2) -.2031(2) .1941(2) .0270(10)
Ni(3) .0885(2) -.41550(10) .38400(10) .0270(10)
Cl(1) -.0513(4) .0028(3) .1942(3) .030(2)
Cl(2) -.1419(4) -.1511(3) .0639(3) .030(2)
Cl(3) .2486(4) -.1521(3) .0333(3) .030(2)
Cl(4) -.1667(4) -.2623(3) .3518(3) .033(2)
Cl(5) .0307(4) -.4246(3) .5766(3) .037(2)
Cl(6) .1408(4) -.4043(3) .1871(3) .029(2)
Cl(7) .2131(4) -.2499(3) .3267(3) .033(2)
N .3158(15) -.5293(10) .4000(10) .042(7)
C(1) .4307(18) -.5955(13) .4217(12) .042(8)
C(2) .5847(15) -.6784(11) .4482(13) .083(10)
N(11) .1466(11) .5062(9) .8274(8) .032(5)
N(12) .3728(13) .3563(9) .7711(9) .057(7)
C(11) .3085(15) .4517(12) .8154(11) .040(7)
C(12) .0718(16) .6051(11) .8690(10) .033(7)
C(13) -.1112(15) .6510(10) .8737(11) .053(8)
C(14) .1707(17) .6511(11) .8986(10) .038(8)
C(15) .3410(17) .5925(12) .8898(11) .053(9)
C(16) .4109(15) .4947(12) .8531(10) .053(8)
N(21) -.7632(11) .0417(8) .2769(8) .036(6)
N(22) -.5521(13) -.0490(9) .1468(9) .052(7)
C(21) -.6004(14) .0060(10) .2298(10) .032(7)
C(22) -.4855(18) .0280(12) .2721(13) .071(10)
C(23) -.5407(18) .0809(13) .3595(13) .074(10)
C(24) -1.0083(15) .13220(10) .3972(11) .060(8)
C(25) -.8234(15) .0968(10) .3641(11) .046(7)
C(26) -.7141(18) .1158(13) .4054(12) .067(10)
H(2A) .6730 -.6407 .4222 .098
H(2B) .6121 -.7421 .4131 .098
H(2C) .5706 -.7069 .5267 .098
H(11) .0773 .4742 .8055 .038
H(12A) .4901 .3280 .7699 .068
H(12B) .3550 .3763 .6971 .068
H(12C) .3189 .2970 .8149 .068
H(13A) -.1528 .7196 .9034 .063
H(13B) -.1663 .5932 .9200 .063
H(13C) -.1323 .6699 .8006 .063
H(14) .1254 .7219 .9246 .045
H(15) .4103 .6247 .9114 .064
H(16) .5261 .4546 .8522 .064
H(21) -.8428 .0277 .2473 .044
H(22A) -.4329 -.0687 .1249 .086
H(22B) -.6000 .0009 .0853 .086
H(22C) -.5887 -.1186 .1705 .086
H(22) -.3688 .0061 .2400 .085
H(23) -.4620 .0946 .3900 .089
H(24A) -1.0408 .1708 .4572 .072
H(24B) -1.0493 .0645 .4199 .072
H(24C) -1.0540 .1840 .3355 .072
H(26) -.7519 .1531 .4667 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Ni(1) Cl(2) 85.40(10)
Cl(2) Ni(1) Cl(3) 86.40(10)
Cl(1) Ni(2) Cl(3) 85.40(10)
Cl(1) Ni(2) Cl(4) 97.10(10)
Cl(3) Ni(2) Cl(4) 177.3(2)
Cl(2) Ni(2) Cl(6) 95.30(10)
Cl(4) Ni(2) Cl(6) 85.60(10)
Cl(2) Ni(2) Cl(7) 178.00(10)
Cl(4) Ni(2) Cl(7) 85.20(10)
Cl(4) Ni(3) Cl(5) 94.60(10)
Cl(5) Ni(3) Cl(6) 178.70(10)
Cl(5) Ni(3) Cl(7) 96.00(10)
Cl(4) Ni(3) N 173.3(4)
Cl(6) Ni(3) N 93.2(4)
Ni(1) Cl(2) Ni(2) 76.80(10)
Cl(1) Ni(1) Cl(3) 85.70(10)
Cl(1) Ni(2) Cl(2) 84.80(10)
Cl(2) Ni(2) Cl(3) 85.70(10)
Cl(2) Ni(2) Cl(4) 93.80(10)
Cl(1) Ni(2) Cl(6) 177.30(10)
Cl(3) Ni(2) Cl(6) 91.90(10)
Cl(1) Ni(2) Cl(7) 93.70(10)
Cl(3) Ni(2) Cl(7) 95.70(10)
Cl(6) Ni(2) Cl(7) 86.30(10)
Cl(4) Ni(3) Cl(6) 84.20(10)
Cl(4) Ni(3) Cl(7) 83.30(10)
Cl(6) Ni(3) Cl(7) 84.30(10)
Cl(5) Ni(3) N 88.1(4)
Cl(7) Ni(3) N 90.4(4)
Ni(1) Cl(1) Ni(2) 76.50(10)
Ni(1) Cl(3) Ni(2) 77.00(10)
Ni(2) Cl(4) Ni(3) 77.50(10)
Ni(2) Cl(7) Ni(3) 77.20(10)
Ni(3) N C(1) 171.5(11)
C(11) N(11) C(12) 124.6(14)
N(11) C(11) C(16) 118.1(13)
N(11) C(12) C(13) 114.9(14)
C(13) C(12) C(14) 127.4(12)
C(14) C(15) C(16) 123.4(16)
C(21) N(21) C(25) 124.9(13)
N(21) C(21) C(22) 117.3(13)
C(21) C(22) C(23) 119.3(13)
N(21) C(25) C(24) 114.4(14)
C(24) C(25) C(26) 127.8(13)
Ni(2) Cl(6) Ni(3) 78.50(10)
N C(1) C(2) 177.6(18)
N(11) C(11) N(12) 120.8(15)
N(12) C(11) C(16) 121.1(11)
N(11) C(12) C(14) 117.6(11)
C(12) C(14) C(15) 118.4(13)
C(11) C(16) C(15) 117.6(12)
N(21) C(21) N(22) 121.(13)
N(22) C(21) C(22) 121.6(11)
C(22) C(23) C(26) 120.4(17)
N(21) C(25) C(26) 117.8(11)
C(23) C(26) C(25) 120.2(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) Cl(1) 2.432(3)
Ni(1) Cl(3) 2.413(3)
Ni(2) Cl(2) 2.438(4)
Ni(2) Cl(4) 2.421(3)
Ni(2) Cl(7) 2.416(4)
Ni(3) Cl(5) 2.374(4)
Ni(3) Cl(7) 2.473(4)
Ni(3) Cl(5) 2.405(5)
C(1) C(2) 1.456(18)
N(11) C(11) 1.333(14)
N(12) C(11) 1.36(2)
C(12) C(13) 1.493(18)
C(14) C(15) 1.407(19)
N(21) C(21) 1.352(14)
N(22) C(21) 1.336(18)
C(22) C(23) 1.37(3)
C(24) C(25) 1.489(17)
Ni(1) Cl(2) 2.410(4)
Ni(2) Cl(1) 2.429(4)
Ni(2) Cl(3) 2.425(3)
Ni(2) Cl(6) 2.394(4)
Ni(3) Cl(4) 2.454(3)
Ni(3) Cl(6) 2.428(4)
Ni(3) N 2.044(11)
N C(1) 1.114(18)
N(11) C(12) 1.378(17)
C(11) C(16) 1.42(3)
C(12) C(14) 1.36(2)
C(15) C(16) 1.33(2)
N(21) C(25) 1.379(17)
C(21) C(22) 1.39(3)
C(23) C(26) 1.424(19)
C(25) C(26) 1.32(3)
