#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100447
loop_
_publ_author_name
'Ma, Ji-Long'
'Shao, Si-Chang'
'Qiu, Xiao-Yang'
'Yang, Song'
'Sun, Lin'
'Zhu, Hai-Liang'
_publ_section_title
;
Crystal structure of hexaaquanickel(II) dinitrate hexamethylenetetramine 
hydrate (1:2:4), 
Ni(H₂O)₆(NO₃)₂ · (C₆H₁₂N₄)₂ · 4H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_page_last               502
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Ni(H2 O)~6~, 2(C6 H12 N4), 2N O3, 4H2 O)'
_chemical_formula_structural     'Ni(H2 O)6 (NO3)2 (C6 H12 N4)2 &#x00B7; 4 H2 O'
_chemical_formula_sum            'C12 H44 N10 Ni O16'
_chemical_formula_weight         643.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.635(15)
_cell_angle_beta                 75.592(15)
_cell_angle_gamma                61.109(14)
_cell_formula_units_Z            1
_cell_length_a                   9.061(10)
_cell_length_b                   9.321(10)
_cell_length_c                   9.672(10)
_cell_measurement_temperature    298(2)
_cell_volume                     689.7(13)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.549
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C12 H44 N10 Ni1 O16'
_cod_database_code               8100447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.0000 0.0240(3) Uani 1 1 a d S . .
N1 N 0.9334(5) 0.8217(5) 0.5055(4) 0.0454(10) Uani 1 2 i d . . .
N2 N 0.5490(4) 0.7021(4) 0.3753(3) 0.0354(9) Uani 1 2 i d . . .
N3 N 0.4517(4) 0.7076(4) 0.1602(4) 0.0327(8) Uani 1 2 i d . . .
N4 N 0.6521(4) 0.8107(4) 0.1624(4) 0.0352(9) Uani 1 2 i d . . .
N5 N 0.7514(4) 0.5174(4) 0.1623(3) 0.0305(8) Uani 1 2 i d . . .
O1 O 0.9010(7) 0.9266(6) 0.4210(5) 0.0858(14) Uani 1 2 i d . . .
O2 O 1.0252(8) 0.6809(6) 0.4593(6) 0.123(2) Uani 1 2 i d . . .
O3 O 0.8642(5) 0.8581(5) 0.6347(4) 0.0668(11) Uani 1 2 i d . . .
O4 O 0.7577(3) 1.0484(3) 0.1075(3) 0.0330(7) Uani 1 2 i d D . .
O5 O 1.0079(4) 0.8216(3) -0.1263(3) 0.0360(7) Uani 1 2 i d D . .
O6 O 1.1077(4) 0.8201(3) 0.1305(3) 0.0365(7) Uani 1 2 i d D . .
O7 O 0.4809(5) 0.7298(4) 0.6770(4) 0.0542(9) Uani 1 2 i d D . .
O8 O 0.1965(5) 0.4080(5) 0.2579(4) 0.0691(11) Uani 1 2 i d D . .
C1 C 0.4054(5) 0.7233(5) 0.3181(5) 0.0368(10) Uani 1 2 i d D . .
C2 C 0.6002(6) 0.8254(5) 0.3199(5) 0.0393(11) Uani 1 2 i d D . .
C3 C 0.6986(6) 0.5381(5) 0.3209(5) 0.0373(10) Uani 1 2 i d D . .
C4 C 0.5072(5) 0.8303(5) 0.1100(5) 0.0368(10) Uani 1 2 i d D . .
C5 C 0.6043(5) 0.5431(5) 0.1110(4) 0.0339(10) Uani 1 2 i d D . .
C6 C 0.7993(5) 0.6442(5) 0.1123(5) 0.0358(10) Uani 1 2 i d D . .
H1 H 0.314(4) 0.836(2) 0.348(4) 0.035(10) Uiso 1 2 i d D . .
H2 H 0.374(6) 0.641(4) 0.354(5) 0.057(14) Uiso 1 2 i d D . .
H3 H 0.495(4) 0.932(3) 0.349(5) 0.052(13) Uiso 1 2 i d D . .
H4 H 0.700(4) 0.809(5) 0.351(5) 0.047(13) Uiso 1 2 i d D . .
H5 H 0.667(6) 0.456(4) 0.360(5) 0.056(13) Uiso 1 2 i d D . .
H6 H 0.792(4) 0.522(5) 0.362(4) 0.047(13) Uiso 1 2 i d D . .
H7 H 0.421(5) 0.943(2) 0.146(5) 0.052(13) Uiso 1 2 i d D . .
H8 H 0.530(6) 0.819(6) 0.0061(13) 0.055(14) Uiso 1 2 i d D . .
H9 H 0.626(5) 0.544(5) 0.0073(13) 0.033(10) Uiso 1 2 i d D . .
H10 H 0.576(5) 0.459(3) 0.149(4) 0.036(10) Uiso 1 2 i d D . .
H11 H 0.895(3) 0.627(4) 0.151(4) 0.028(10) Uiso 1 2 i d D . .
H12 H 0.824(6) 0.635(5) 0.0084(13) 0.038(11) Uiso 1 2 i d D . .
H13 H 0.702(6) 1.119(4) 0.183(4) 0.057(14) Uiso 1 2 i d D . .
H14 H 0.760(7) 0.956(3) 0.128(5) 0.062(15) Uiso 1 2 i d D . .
H15 H 1.070(8) 0.715(3) -0.131(6) 0.12(3) Uiso 1 2 i d D . .
H16 H 0.959(5) 0.853(4) -0.196(3) 0.034(12) Uiso 1 2 i d D . .
H17 H 1.219(3) 0.779(5) 0.123(4) 0.043(12) Uiso 1 2 i d D . .
H18 H 1.053(5) 0.844(6) 0.222(3) 0.078(19) Uiso 1 2 i d D . .
H19 H 0.500(7) 0.730(7) 0.584(2) 0.076(18) Uiso 1 2 i d D . .
H20 H 0.582(5) 0.679(7) 0.699(6) 0.09(2) Uiso 1 2 i d D . .
H21 H 0.140(9) 0.505(4) 0.306(7) 0.12(3) Uiso 1 2 i d D . .
H22 H 0.168(10) 0.341(6) 0.310(7) 0.11(3) Uiso 1 2 i d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O4 2.013(3) . ?
Ni1 O4 2.013(3) 2_775 ?
Ni1 O6 2.053(3) 2_775 ?
Ni1 O6 2.053(3) . ?
Ni1 O5 2.066(3) 2_775 ?
Ni1 O5 2.066(3) . ?
N1 O2 1.192(6) . ?
N1 O1 1.219(6) . ?
N1 O3 1.229(5) . ?
N2 C1 1.463(6) . ?
N2 C3 1.469(5) . ?
N2 C2 1.471(5) . ?
N3 C1 1.473(6) . ?
N3 C5 1.474(5) . ?
N3 C4 1.478(5) . ?
N4 C4 1.450(6) . ?
N4 C2 1.470(6) . ?
N4 C6 1.471(5) . ?
N5 C5 1.446(6) . ?
N5 C6 1.470(5) . ?
N5 C3 1.480(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308637
