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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001486.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_2001486
loop_
_publ_author_name
'Marzotto, A.'
'Clemente, D. A.'
'Valle, G.'
_publ_section_title
;
 Structure of aquachloro[tris(2-aminoethyl)amine]nickel(II) chloride
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1252
_journal_page_last               1255
_journal_paper_doi               10.1107/S0108270193001416
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C6 H20 Cl1 N4 Ni1 O1,Cl1,H2 O1'
_chemical_formula_sum            'C6 H22 Cl2 N4 Ni O2'
_chemical_formula_weight         311.88
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.80(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.117(2)
_cell_length_b                   11.040(2)
_cell_length_c                   8.8280(10)
_cell_volume                     1317.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    1.879
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_F_000             656
_cod_data_source_file            na1022.cif
_cod_data_source_block           na1022_structure_1_of_1
_cod_original_cell_volume        1317.0(10)
_cod_original_formula_sum        'C6 H22 Cl2 N4 Ni1 O2'
_cod_database_code               2001486
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .28573(2) .02382(2) .87905(3) .02520(10)
Cl(1) .35464(4) -.04317(6) 1.14869(7) .0401(2)
Cl(2) .05426(4) .18146(5) .17082(8) .0443(2)
O(1W) .25070(10) -.1708(2) .8154(2) .0410(6)
O(2W) .4134(2) .2061(2) 1.3492(3) .0508(7)
N(10) .22320(10) .0850(2) .6455(2) .0267(5)
N(11) .40720(10) -.0150(2) .7924(3) .0332(6)
N(12) .32360(10) .2073(2) .9198(2) .0328(6)
N(13) .1405(2) .0366(2) .8931(3) .0339(6)
C(9) .3820(2) .0076(2) .6193(3) .0380(8)
C(10) .2705(2) .0111(2) .5470(3) .0351(7)
C(11) .2432(2) .2169(2) .6357(3) .0346(7)
C(12) .3314(2) .2587(2) .7704(3) .0349(6)
C(13) .1148(2) .0619(2) .6081(3) .0363(7)
C(14) .0788(2) .0977(2) .7487(3) .0400(7)
H(1W1) .295(3) -.223(3) .821(4) ?
H(2W1) .201(3) -.202(3) .769(4) ?
H(1W2) .402(3) .145(4) 1.316(5) ?
H(2W2) .457(4) .221(5) 1.311(7) ?
H(1N11) .456(3) .016(3) .846(4) ?
H(2N11) .423(2) -.091(3) .811(4) ?
H(1N12) .277(2) .244(3) .947(3) ?
H(2N12) .375(2) .219(2) .988(3) ?
H(1N13) .114(2) -.034(3) .895(4) ?
H(2N13) .142(3) .076(4) .973(4) ?
H(1C9) .414(2) .087(3) .611(3) ?
H(2C9) .412(2) -.059(3) .567(3) ?
H(1C10) .243(2) -.062(2) .542(3) ?
H(2C10) .255(2) .046(2) .449(4) ?
H(1C11) .245(2) .237(3) .537(4) ?
H(2C11) .184(2) .260(2) .640(3) ?
H(1C12) .321(2) .352(3) .770(3) ?
H(2C12) .394(3) .231(3) .763(4) ?
H(1C13) .081(2) .112(2) .513(3) ?
H(2C13) .105(2) -.028(2) .595(3) ?
H(1C14) .008(2) .072(3) .728(4) ?
H(2C14) .089(2) .190(3) .777(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(12) Ni N(13) 97.5(2)
N(11) Ni N(12) 93.70(10)
N(10) Ni N(12) 82.67(8)
O(1W) Ni N(13) 86.0(2)
O(1W) Ni N(11) 81.80(10)
Cl(1) Ni N(13) 94.90(10)
Cl(1) Ni N(11) 99.00(10)
Cl(1) Ni O(1W) 87.16(6)
Ni N(10) C(11) 109.7(2)
C(11) N(10) C(13) 110.7(2)
C(10) N(10) C(11) 112.2(3)
Ni N(12) C(12) 107.5(2)
N(11) C(9) C(10) 110.3(3)
N(10) C(11) C(12) 112.1(2)
N(10) C(13) C(14) 109.8(3)
N(11) Ni N(13) 161.00(10)
N(10) Ni N(13) 84.0(2)
N(10) Ni N(11) 82.20(10)
O(1W) Ni N(12) 174.5(2)
O(1W) Ni N(10) 93.57(9)
Cl(1) Ni N(12) 96.69(8)
Cl(1) Ni N(10) 178.61(8)
Ni N(10) C(13) 106.0(2)
Ni N(10) C(10) 105.4(2)
C(10) N(10) C(13) 112.5(2)
Ni N(11) C(9) 111.1(3)
Ni N(13) C(14) 108.8(3)
N(10) C(10) C(9) 110.8(2)
N(12) C(12) C(11) 109.1(2)
N(13) C(14) C(13) 109.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni Cl(1) 2.413(3)
Ni N(10) 2.105(3)
Ni N(12) 2.100(2)
N(10) C(10) 1.484(3)
N(10) C(13) 1.491(3)
N(12) C(12) 1.469(3)
C(9) C(10) 1.519(4)
C(13) C(14) 1.524(4)
Ni O(1W) 2.239(2)
Ni N(11) 2.114(3)
Ni N(13) 2.095(2)
N(10) C(11) 1.491(3)
N(11) C(9) 1.486(4)
N(13) C(14) 1.482(4)
C(11) C(12) 1.524(4)
