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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/2/00/09/2000926.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_2000926
loop_
_publ_author_name
'Clegg, W.'
'Bharadwaj, P. K.'
'Mandal, S.'
_publ_section_title
;
 Structure of [Ni(OH₂)₂(NH₂CH₂CH₂CH₂NH₂)₂][picrate]₂
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               943
_journal_paper_doi               10.1107/S0108270191012672
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H28 N10 Ni O16'
_chemical_formula_weight         699.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.606(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2880(6)
_cell_length_b                   7.5741(3)
_cell_length_c                   22.6836(8)
_cell_volume                     2779.83(18)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.82
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      1.690(10)
_exptl_crystal_F_000             1448
_cod_data_source_file            al0511.cif
_cod_data_source_block           al0511a
_cod_original_cell_volume        2779.8
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C18 H28 N10 Ni1 O16'
_cod_database_code               2000926
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .0 .0 .5000 .03700(10)
O(1) .10960(10) .1548(2) .50856(7) .0645(5)
N(1) -.02950(10) .0992(2) .58184(7) .0443(4)
N(2) -.06250(10) .2103(2) .45404(7) .0559(6)
C(1) -.10770(10) .1974(3) .58480(10) .0570(7)
C(2) -.1187(2) .3460(3) .54090(10) .0710(8)
C(3) -.1347(2) .2919(3) .47650(10) .0722(9)
C(4) .17200(10) .1231(2) .15832(9) .0406(5)
C(5) .26150(10) .1340(2) .16703(8) .0402(6)
C(6) .30910(10) .0675(2) .21685(8) .0398(5)
C(7) .27000(10) -.0172(2) .25959(7) .0405(5)
C(8) .18540(10) -.0364(2) .25433(8) .0404(6)
C(9) .13860(10) .0293(2) .20447(9) .0439(6)
O(2) .12900(10) .1943(2) .11563(7) .0680(5)
N(3) .30550(10) .2237(2) .12458(8) .0473(5)
O(31) .27480(10) .2332(3) .07274(7) .0690(5)
O(32) .37400(10) .2868(2) .14062(9) .0724(6)
N(4) .31830(10) -.0842(2) .31249(8) .489(5)
O(41) .39270(10) -.0751(2) .31616(8) .0708(6)
O(42) .28120(10) -.1481(3) .35151(7) .0807(6)
N(5) .05090(10) .0002(3) .20165(9) .0572(5)
O(51) .02150(10) -.0609(5) .24410(10) .1188(15)
O(52) .00960(10) .0042(5) .15320(10) .1212(9)
H(11) .1135 .1816 .5461 .0779
H(12) .1458 .1653 .4834 .0779
H(1a) .0145 .1773 .5965 .0526
H(1b) -.0305 -.0002 .6080 .0526
H(2a) -.0807 .1679 .4148 .0665
H(2b) -.0226 .3026 .4518 .0665
H(1c) -.1530 .1168 .5767 .0692
H(1d) -.1076 .2448 .6241 .0692
H(2c) -.1648 .4157 .5501 .0862
H(2d) -.0695 .4167 .5457 .0862
H(3a) -.1500 .3949 .4531 .0875
H(3b) -.1794 .2086 .4722 .0875
H(6) .3681 .0807 .2215 .0479
H(8) .1593 -.0946 .2848 .0489
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni O(1) 2.126(2)
Ni N(2) 2.101(2)
N(2) C(3) 1.470(4)
C(2) C(3) 1.512(4)
C(4) C(9) 1.424(3)
C(5) C(6) 1.389(3)
C(6) C(7) 1.378(3)
C(7) N(4) 1.449(2)
C(9) N(5) 1.440(3)
N(3) O(32) 1.230(2)
N(4) O(42) 1.228(3)
N(5) O(52) 1.221(3)
Ni N(1) 2.109(2)
N(1) C(1) 1.482(3)
C(1) C(2) 1.500(3)
C(4) C(5) 1.451(3)
C(4) O(2) 1.250(3)
C(5) N(3) 1.436(3)
C(7) C(8) 1.377(3)
C(8) C(9) 1.381(3)
N(3) O(31) 1.226(2)
N(4) O(41) 1.207(2)
N(5) O(51) 1.214(4)
