#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/34/2103421.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_2103421
loop_
_publ_author_name
'Herbstein, Frank H.'
'Hu, Shengzhi'
'Kapon, Moshe'
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C43 H54 N6 Ni O13'
_chemical_formula_weight         921.63
_chemical_name_systematic
;
{[Ni(1,4-bis(4-pyridyl)benzene)2-(H2O)2](benzene).-5MeOH.2(NO3)2}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.785
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.854
_cell_length_b                   15.626
_cell_length_c                   19.144
_cell_volume                     4577.364
_diffrn_ambient_temperature      193
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_11
_cod_original_cell_volume        4577.5
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        ' C43 H54 N6 Ni O13'
_cod_database_code               2103421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z + 1/2'
'-x, y,  -z + 1/2'
'-x, -y, -z '
'x + 1/2, y + 1/2, z'
'x + 1/2, -y + 1/2, z + 1/2'
'-x + 1/2, y + 1/2,  -z + 1/2'
'-x + 1/2, -y + 1/2, -z '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.0000 0.5414 0.2500
N11B 0.0000 0.4057 0.2500
N31B 0.0000 0.6766 0.2500
C13B 0.0000 0.2258 0.2500
C24B 0.0000 0.9516 0.2500
C21B 0.0000 0.1315 0.2500
C33B 0.0000 0.8567 0.2500
C11,15B 0.0506 0.3611 0.2245
C12,14B 0.0519 0.2725 0.2232
C22,26B 0.0024 0.0861 0.1884
C23,25B 0.0015 0.9973 0.1878
C31,35B 0.0386 0.7215 0.3155
C32,34B 0.0401 0.8098 0.3182
N11,31A 0.8664 0.4625 0.6757
C11,35A 0.8083 0.4125 0.6873
C12,34A 0.7192 0.4182 0.6441
C13,33A 0.6862 0.4793 0.5862
C14,32A 0.7469 0.5304 0.5732
C15,31A 0.8347 0.5197 0.6186
C21,24A 0.5907 0.4899 0.5409
C22,25A 0.5357 0.4186 0.5187
C23,26A 0.4464 0.4286 0.4789
N100,200 0.0509 0.3270 0.0079
O101,203 0.0862 0.2979 0.0736
O102,201 -0.0086 0.2879 -0.0419
O103,202 0.0793 0.3964 -0.0088
O11,12A -0.0288 0.5420 0.3472
C101,105 0.2992 0.7836 -0.0364
C102,104 0.2091 0.7758 -0.0764
C103,106 0.1599 0.7422 -0.0401
O1,3M 0.3300 0.0278 -0.1371
C1,3M 0.2538 -0.0084 -0.1416
C2,4M 0.1972 0.8112 0.2144
O2,4M 0.2472 0.7782 0.2844
C5M 0.2500 0.2500 0.0000
O5M 0.2600 0.3003 0.0536
