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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000511.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_2000511
loop_
_publ_author_name
'Romero, R. R.'
'Cervantes-Lee, F.'
'Porter, L. C.'
_publ_section_title
;
 Structure of
 μ-dioxane-bis[(ethanol)bis(hexafluoroacetylacetonato)nickel(II)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1764
_journal_page_last               1767
_journal_paper_doi               10.1107/S0108270192001884
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C28 H24 F24 Ni2 O12'
_chemical_formula_sum            'C28 H24 F24 Ni2 O12'
_chemical_formula_weight         1125.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.48(3)
_cell_angle_beta                 105.45(3)
_cell_angle_gamma                108.87(3)
_cell_formula_units_Z            1
_cell_length_a                   9.890(4)
_cell_length_b                   10.942(4)
_cell_length_c                   11.114(4)
_cell_volume                     1048.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.057
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             560
_cod_data_source_file            hh0565.cif
_cod_data_source_block           hh0565a
_cod_original_cell_volume        1048.5(7)
_cod_database_code               2000511
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni(1) .12850(10) .32940(10) .48100(10) .0410(10)
F(1) .4945(7) .3458(9) .9304(5) .210(6)
F(2) .4849(7) .2238(7) .7588(6) .171(4)
F(3) .5949(6) .4240(8) .8121(7) .179(5)
F(4) .0546(7) .3947(7) .9382(4) .153(4)
F(5) -.0746(6) .4524(5) .7949(4) .112(3)
F(6) -.1258(8) .2487(6) .7790(7) .165(5)
F(7) .3559(6) .2804(6) .1654(5) .155(4)
F(8) .2524(7) .0840(6) .1710(5) .149(4)
F(9) .1540(6) .1459(5) .0163(4) .118(3)
F(10) -.2974(6) .1760(8) .0194(5) .184(5)
F(11) -.3092(6) .3089(6) .1719(5) .149(3)
F(12) -.3605(6) .1153(7) .1672(7) .186(5)
O(1) .0329(4) .3582(4) .6176(3) .052(2)
O(2) .3182(4) .3428(4) .6171(4) .054(2)
O(3) .2171(4) .2846(4) .3436(4) .052(2)
O(4) -.0695(4) .2983(3) .3445(3) .048(2)
O(5) .2123(5) .5308(4) .5015(4) .063(2)
O(6) .0379(4) .1187(3) .4632(4) .058(2)
C(1) .3297(7) .3443(6) .7322(6) .054(3)
C(2) .2274(8) .3541(6) .7933(5) .067(4)
C(3) .0900(7) .3604(5) .7344(5) .052(3)
C(4) .4743(10) .3334(10) .8093(8) .091(5)
C(5) -.0136(10) .3665(9) .8132(7) .078(5)
C(6) .1378(7) .2314(5) .2245(6) .050(3)
C(7) -.0106(7) .2084(6) .1621(5) .061(3)
C(8) -.1036(7) .2438(5) .2242(5) .052(3)
C(9) .2286(10) .1859(9) .1458(7) .079(4)
C(10) -.2660(10) .2133(10) .1429(7) .089(5)
C(11) .1195(7) .0319(6) .4490(6) .060(3)
C(12) -.1174(6) .0421(6) .4490(6) .057(3)
C(13) .3628(10) .6058(8) .5125(9) .107(5)
C(14) .4047(10) .7486(9) .5249(9) .129(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) O(1) 2.019(5)
Ni(1) O(3) 2.015(5)
Ni(1) O(5) 2.032(4)
O(1) C(3) 1.263(7)
O(3) C(6) 1.256(6)
O(5) C(13) 1.407(10)
O(6) C(12) 1.441(7)
C(1) C(4) 1.513(12)
C(3) C(5) 1.523(12)
C(6) C(9) 1.539(13)
C(8) C(10) 1.510(11)
Ni(1) O(2) 2.014(4)
Ni(1) O(4) 2.013(4)
Ni(1) O(6) 2.136(4)
O(2) C(1) 1.251(8)
O(4) C(8) 1.264(7)
O(6) C(11) 1.445(9)
C(1) C(2) 1.380(11)
C(2) C(3) 1.372(10)
C(6) C(7) 1.361(9)
C(7) C(8) 1.394(11)
C(13) C(14) 1.451(13)
