#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001759.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_2001759
loop_
_publ_author_name
'Bond, M. R.'
'Willett, R. D.'
_publ_section_title
;
 Structure of dipiperidinium
 catena-poly[nickel-tri-μ-chloro(1--)] chloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              668
_journal_page_last               671
_journal_paper_doi               10.1107/S0108270192008837
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H24 Cl4 N2 Ni'
_chemical_formula_weight         372.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1310(10)
_cell_length_b                   6.1431(8)
_cell_length_c                   26.081(5)
_cell_volume                     1607.3(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    7.88
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             776
_cod_data_source_file            st0567.cif
_cod_data_source_block           st0567_structure_1_of_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H24 Cl4 N2 Ni1'
_cod_database_code               2001759
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni .74920(10) .20540(10) .24970(10) .0290(10) 1 . .
Cl(1) .91610(10) .4536(2) .29000(10) .0380(10) 1 . .
Cl(2) .59510(10) .4548(2) .28070(10) .0360(10) 1 . .
Cl(3) .73250(10) .4572(2) .17600(10) .0360(10) 1 . .
Cl(4) .36240(10) .8172(2) .05940(10) .0660(10) 1 . .
N(1) .3915(3) .5370(6) .16310(10) .0490(10) 1 . .
C(11) .3550(5) .3226(9) .1387(2) .074(2) 1 . .
C(12A) .2106(7) .3056(13) .1184(4) .065(3) 0.72(1) A 1
C(12B) .2473(17) .217(3) .1586(8) .077(10) 0.28(1) A 2
C(13) .1244(5) .3648(10) .1602(2) .071(2) 1 . .
C(14) .1650(6) .5811(11) .1835(3) .094(3) 1 . .
C(15) .3015(6) .6146(13) .1976(3) .116(3) 1 . .
N(2A) .6797(7) .8164(12) .0837(3) .060(4) 0.47(1) B 1
N(2B) .6483(8) .8746(14) .0400(3) .054(4) 0.53(1) B 2
C(21) .7014(6) .6566(10) .0383(2) .078(2) 1 . .
C(22) .8413(8) .6383(14) .0339(3) .126(4) 1 . .
C(23A) .9141(11) .833(2) .0333(5) .077(5) 0.49(1) C 1
C(23B) .9268(12) .781(2) .0659(7) .135(9) 0.51(1) C 2
C(24) .8839(7) .9910(11) .0757(2) .099(3) 1 . .
C(25) .7385(7) 1.0113(10) .0798(2) .088(3) 1 . .
H(1A) .3931 .6425 .1360 .120(6) 1 . .
H(1B) .4789 .5246 .1825 .120(6) 1 . .
H(11A) .3794 .2092 .1632 .120(6) 0.72(1) A 1
H(11B) .4065 .3024 .1097 .120(6) 0.72(1) A 1
H(11C) .4327 .2277 .1437 .120(6) 0.28(1) A 2
H(11D) .3312 .3431 .1015 .120(6) 0.28(1) A 2
H(12A) .1908 .4005 .0890 .120(6) 0.72(1) A 1
H(12B) .1924 .1564 .1066 .120(6) 0.72(1) A 1
H(12C) .2191 .0927 .1385 .120(6) 0.28(1) A 2
H(12D) .2776 .1739 .1940 .120(6) 0.28(1) A 2
H(13A) .1342 .2548 .1873 .120(6) 0.72(1) A 1
H(13B) .0309 .3673 .1452 .120(6) 0.72(1) A 1
H(13C) .0634 .2935 .1810 .120(6) 0.28(1) A 2
H(13D) .0781 .3825 .1258 .120(6) 0.28(1) A 2
H(14A) .1228 .5982 .2140 .120(6) 1 . .
H(14B) .1330 .6911 .1587 .120(6) 1 . .
H(15A) .3152 .7687 .2016 .120(6) 1 . .
H(15B) .3263 .5442 .2304 .120(6) 1 . .
H(2AA) .7180 .7463 .1161 .120(6) 0.47(1) B 1
H(2AB) .5853 .8331 .0847 .120(6) 0.47(1) B 1
H(2BA) .6459 .9403 .0058 .120(6) 0.53(1) B 2
H(2BB) .5593 .8712 .0485 .120(6) 0.53(1) B 2
H(21A) .6504 .7097 .0064 .120(6) 0.49(1) C 1
H(21B) .6653 .5122 .0448 .120(6) 0.49(1) C 1
H(21C) .6852 .5827 .0696 .120(6) 0.51(1) C 2
H(21D) .6484 .5802 .0092 .120(6) 0.51(1) C 2
H(22A) .8488 .5691 .0004 .120(6) 0.49(1) C 1
H(22B) .8843 .5446 .0597 .120(6) 0.49(1) C 1
H(22C) .8535 .6752 -.0026 .120(6) 0.51(1) C 2
H(22D) .8706 .4887 .0389 .120(6) 0.51(1) C 2
H(23A) .0120 .7978 .0407 .120(6) 0.49(1) C 1
H(23B) .8999 .9060 .0014 .120(6) 0.49(1) C 1
H(23C) .0111 .7860 .0529 .120(6) 0.51(1) C 2
H(23D) .9434 .7015 .0996 .120(6) 0.51(1) C 2
H(24A) .9300 .9322 .1087 .120(6) 0.49(1) C 1
H(24B) .9230 .1271 .0696 .120(6) 0.49(1) C 1
H(24C) .9367 .0350 .1081 .120(6) 0.51(1) C 2
H(24D) .9080 .0772 .0483 .120(6) 0.51(1) C 2
H(25A) .6952 .0883 .0496 .120(6) 0.49(1) C 1
H(25B) .7282 .1012 .1101 .120(6) 0.49(1) C 1
H(25C) .7223 .9731 .1141 .120(6) 0.51(1) C 2
H(25D) .7149 .1661 .0745 .120(6) 0.51(1) C 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni Cl(1) 2.4070(10)
Ni Cl(3) 2.4550(10)
N(1) C(11) 1.487(7)
C(11) C(12A) 1.488(8)
C(12A) C(13) 1.533(10)
C(13) C(14) 1.495(9)
N(2A) C(21) 1.577(10)
N(2B) C(21) 1.446(11)
C(21) C(22) 1.441(10)
C(22) C(23B) 1.419(16)
C(23B) C(24) 1.395(14)
Ni Cl(2) 2.4060(10)
N(1) C(15) 1.449(8)
C(11) C(12B) 1.43(2)
C(12B) C(13) 1.546(18)
C(14) C(15) 1.396(8)
N(2A) C(25) 1.347(10)
N(2B) C(25) 1.534(10)
C(22) C(23A) 1.408(15)
C(23A) C(24) 1.533(14)
C(24) C(25) 1.497(10)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-10-03T12:45:00+03:00
;
 Added atomic disorder and occupancy information after consulting the original
 publication.
;
