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#$Date: 2018-06-14 17:23:49 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001944.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_2001944
loop_
_publ_author_name
'Haendler, H. M.'
_publ_section_title
;
 cis-[Diaquabis(1-aminocyclohexanecarboxylato)nickel(II)]--water
 (1/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              238
_journal_page_last               241
_journal_paper_doi               10.1107/S0108270192005985
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H28 N2 Ni1 O6,H2 O1'
_chemical_formula_sum            'C14 H30 N2 Ni O7'
_chemical_formula_weight         397.0
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.073(7)
_cell_length_b                   6.145(2)
_cell_length_c                   11.605(4)
_cell_volume                     1843.9(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.09
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_F_000             848
_cod_data_source_file            cd0088.cif
_cod_data_source_block           cd0088_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1844.0(10)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C14 H30 N2 Ni1 O7'
_cod_database_code               2001944
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,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
Ni .00000 .98451(9) .00000
O(11) .10290(10) .7586(7) .3091(3)
O(12) .0310(2) .8669(6) .1725(4)
O(21) -.0880(2) .4535(7) -.1404(5)
O(22) -.0218(2) .6765(6) -.0654(4)
O(10) .0159(2) 1.2991(7) .0709(4)
O(20) -.0279(2) 1.1183(6) -.1736(4)
O(30) .0485(2) .3831(7) .3069(4)
N(1) .0757(3) .9567(11) .0006(6)
N(2) -.0757(3) .9760(10) .0087(7)
C(10) .0792(2) .8339(8) .2076(4)
C(11) .1114(2) .8796(8) .1197(4)
C(12) .1383(2) .6689(9) .1016(5)
C(13) .1750(3) .7054(11) .0251(7)
C(14) .2153(3) .8796(18) .0829(8)
C(15) .1899(3) 1.0914(12) .1019(6)
C(16) .1519(2) 1.0542(10) .1750(6)
C(20) -.0688(2) .6276(8) -.0905(5)
C(21) -.1061(2) .7862(8) -.0546(4)
C(22) -.1465(3) .8639(12) -.1714(6)
C(23) -.1907(3) .9915(16) -.1492(8)
C(24) -.2164(3) .859(2) -.0708(10)
C(25) -.1770(3) .7966(19) .0458(8)
C(26) -.1330(3) .6658(13) .0255(6)
H(12A) .111(3) .552(12) .063(6)
H(12B) .157(3) .615(11) .177(6)
H(13A) .196(3) .579(12) .030(6)
H(13B) .153(3) .757(14) -.057(7)
H(14A) .241(3) .897(14) .046(7)
H(14B) .239(3) .829(13) .161(7)
H(15A) .224(3) 1.213(12) .145(6)
H(15B) .172(3) 1.151(12) .032(7)
H(16A) .170(2) 1.000(11) .268(6)
H(16B) .135(3) 1.180(11) .186(6)
H(22A) -.164(3) .735(12) -.213(6)
H(22B) -.131(3) .950(12) -.195(6)
H(23A) -.177(3) 1.155(15) -.105(7)
H(23B) -.219(3) 1.041(13) -.221(7)
H(24A) -.232(4) .709(17) -.102(9)
H(24B) -.250(4) .957(17) -.069(8)
H(25A) -.165(3) .941(16) .083(8)
H(25B) -.187(3) .717(16) .097(8)
H(26A) -.108(3) .639(12) .107(7)
H(26B) -.146(3) .525(13) -.016(6)
H(1OA) .008(2) 1.418(8) .032(4)
H(1OB) .023(2) 1.312(11) .146(6)
H(2OA) -.045(3) 1.245(13) -.173(7)
H(2OB) -.005(3) 1.123(11) -.207(6)
H(3OA) .026(3) .402(12) .333(6)
H(3OB) .067(2) .509(12) .320(6)
H(N1A) .076(3) .882(12) -.030(6)
H(N1B) .094(2) 1.119(11) .001(6)
H(N2A) -.078(2) .976(11) .075(6)
H(N2B) -.088(3) 1.068(12) -.007(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(12) Ni O(10) 88.0(2)
O(12) Ni O(20) 176.4(2)
O(12) Ni N(1) 81.3(2)
O(12) Ni N(2) 93.9(3)
O(10) Ni N(1) 89.2(2)
O(10) Ni N(2) 95.4(2)
Ni O(12) C(10) 117.0(3)
Ni N(1) C(11) 113.4(4)
O(12) Ni O(22) 91.5(2)
N(1) Ni N(2) 173.2(3)
O(11) C(10) O(12) 123.8(5)
O(11) C(10) C(11) 117.0(4)
O(12) C(10) C(11) 119.2(4)
N(1) C(11) C(10) 109.1(4)
O(22) Ni O(10) 174.8(2)
O(22) Ni O(20) 91.4(2)
O(22) Ni N(1) 95.8(2)
O(22) Ni N(2) 79.4(2)
O(20) Ni N(1) 96.3(2)
O(20) Ni N(2) 88.8(3)
Ni O(22) C(20) 117.8(3)
Ni N(2) C(21) 113.8(4)
O(10) Ni O(20) 89.4(2)
O(21) C(20) O(22) 124.4(5)
O(21) C(20) C(21) 116.6(5)
O(22) C(20) C(21) 119.0(4)
N(2) C(21) C(20) 108.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni O(12) 2.059(4)
Ni O(10) 2.095(4)
Ni N(1) 2.054(7)
O(11) C(10) 1.251(6)
O(12) C(10) 1.263(6)
N(1) C(11) 1.509(8)
C(10) C(11) 1.551(6)
C(11) C(12) 1.532(7)
C(11) C(16) 1.532(7)
Ni O(22) 2.059(4)
Ni O(20) 2.098(4)
Ni N(2) 2.082(7)
O(21) C(20) 1.254(7)
O(22) C(20) 1.255(7)
N(2) C(21) 1.490(8)
C(20) C(21) 1.547(7)
C(21) C(22) 1.544(8)
C(21) C(26) 1.531(8)
