#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100845.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_8100845
loop_
_publ_author_name
'Kristiansson, Olof'
_publ_section_title
;
Crystal structure of bis(4-nitrobenzoate)tetraaquamanganese(II) dihydrate, 
[Mn(p-NO₂C₆H₄COO)₂(H₂O)₄] · 2H₂O, and of 
bis(4-nitrobenzoate)tetraaquanickel(II) dihydrate, 
[Ni(p-NO₂C₆H₄COO)₂(H₂O)₄] · 2H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              86
_journal_page_last               88
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C14 H20 Mn N2 O14'
_chemical_formula_sum            'C14 H20 Mn N2 O14'
_chemical_formula_weight         495.26
_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                92.7070(10)
_cell_angle_beta                 91.985(2)
_cell_angle_gamma                119.1000(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3302(6)
_cell_length_b                   7.3884(6)
_cell_length_c                   10.6470(9)
_cell_measurement_temperature    295(2)
_cell_volume                     502.18(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.638
_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_sg_symbol_H-M      P-1
_cod_database_code               8100845
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
Mn Mn 0.0000 0.0000 0.0000 0.03263(13) Uani 1 1 a d S . .
C1 C 0.1841(2) 0.1753(2) 0.27500(14) 0.0336(3) Uani 1 2 i d . . .
C2 C 0.3432(2) 0.2114(2) 0.38163(13) 0.0308(3) Uani 1 2 i d . . .
C3 C 0.5356(2) 0.2280(2) 0.35918(14) 0.0353(3) Uani 1 2 i d . . .
H3 H 0.5686 0.2159 0.2767 0.042 Uiso 1 2 i calc R . .
C4 C 0.6801(2) 0.2626(2) 0.45818(14) 0.0344(3) Uani 1 2 i d . . .
H4 H 0.8100 0.2753 0.4436 0.041 Uiso 1 2 i calc R . .
C5 C 0.6238(2) 0.2774(2) 0.57868(13) 0.0322(3) Uani 1 2 i d . . .
C6 C 0.4338(2) 0.2592(2) 0.60506(14) 0.0368(4) Uani 1 2 i d . . .
H6 H 0.4008 0.2688 0.6878 0.044 Uiso 1 2 i calc R . .
C7 C 0.2924(2) 0.2264(2) 0.50497(14) 0.0351(3) Uani 1 2 i d . . .
H7 H 0.1630 0.2143 0.5204 0.042 Uiso 1 2 i calc R . .
N1 N 0.7746(2) 0.3094(2) 0.68482(12) 0.0409(3) Uani 1 2 i d . . .
O1 O 0.1353(2) 0.2881(2) -0.09484(16) 0.0686(5) Uani 1 2 i d D . .
O2 O 0.2233(2) -0.0648(2) -0.09740(12) 0.0519(3) Uani 1 2 i d D . .
O3 O 0.5836(2) 0.3049(2) 0.03592(13) 0.0454(3) Uani 1 2 i d D . .
O4 O 0.22222(16) 0.13638(17) 0.16431(9) 0.0377(3) Uani 1 2 i d . . .
O5 O 0.02645(19) 0.1846(2) 0.30254(11) 0.0561(4) Uani 1 2 i d . . .
O6 O 0.7269(2) 0.3248(3) 0.79131(12) 0.0738(5) Uani 1 2 i d . . .
O7 O 0.9397(2) 0.3179(2) 0.66243(11) 0.0537(3) Uani 1 2 i d . . .
H1A H 0.069(3) 0.287(3) -0.1522(19) 0.076(8) Uiso 1 2 i d D . .
H1B H 0.210(4) 0.402(3) -0.064(2) 0.102(10) Uiso 1 2 i d D . .
H2A H 0.161(3) -0.112(3) -0.1702(18) 0.077(7) Uiso 1 2 i d D . .
H2B H 0.256(4) -0.150(3) -0.074(2) 0.076(8) Uiso 1 2 i d D . .
H3A H 0.544(3) 0.266(3) -0.0341(17) 0.064(7) Uiso 1 2 i d D . .
H3B H 0.481(3) 0.261(3) 0.0761(19) 0.062(7) 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
Mn O1 2.1804(14) 2 n
Mn O1 2.1804(14) . y
Mn O4 2.1838(10) . y
Mn O4 2.1838(10) 2 n
Mn O2 2.1945(12) 2 n
Mn O2 2.1945(12) . y
C1 O5 1.2348(18) . y
C1 O4 1.2722(18) . y
C1 C2 1.5157(19) . y
C2 C3 1.385(2) . n
C2 C7 1.391(2) . n
C3 C4 1.3901(19) . n
C4 C5 1.377(2) . n
C5 C6 1.374(2) . n
C5 N1 1.4792(17) . n
C6 C7 1.3864(19) . n
N1 O7 1.2139(18) . n
N1 O6 1.2143(18) . n
