#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100483.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_8100483
loop_
_publ_author_name
'He, Hong-Yin'
'Zhou, Yi-Li'
'Zhu, Long-Guan'
_publ_section_title
;
Crystal structure of triaqua(1,10-phenanthroline-N,N')-sulfatonickel
(II), Ni(H₂O)₃(C₁₂H₈N₂)SO₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_page_last               564
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Ni(H2 O)3 (C12 H8 N2)SO4'
_chemical_formula_sum            'C12 H14 N2 Ni O7 S'
_chemical_formula_weight         389.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8362(9)
_cell_length_b                   9.9634(8)
_cell_length_c                   13.5596(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1473.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.754
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c'
_cod_database_code               8100483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni Ni 0.35201(2) 0.76169(3) 1.02567(2) 0.02368(13) Uani 1 4 e d . . .
S S 0.56735(5) 0.71861(6) 0.92750(5) 0.02546(16) Uani 1 4 e d . . .
O1 O 0.50947(16) 0.78193(19) 0.99346(17) 0.0410(5) Uani 1 4 e d . . .
O2 O 0.47974(16) 0.62199(18) 0.85275(14) 0.0385(4) Uani 1 4 e d . . .
O3 O 0.67647(16) 0.6462(2) 0.99480(17) 0.0480(5) Uani 1 4 e d . . .
O4 O 0.59949(17) 0.82033(19) 0.86471(15) 0.0426(5) Uani 1 4 e d . . .
O5 O 0.29645(15) 0.60325(18) 0.91851(14) 0.0314(4) Uani 1 4 e d D . .
O6 O 0.42643(19) 0.63057(19) 1.15187(16) 0.0410(5) Uani 1 4 e d D . .
O7 O 0.4116(2) 0.90907(19) 1.13890(15) 0.0410(5) Uani 1 4 e d D . .
N1 N 0.1771(2) 0.74886(19) 1.02844(19) 0.0312(5) Uani 1 4 e d . . .
N2 N 0.26178(17) 0.9084(2) 0.91463(15) 0.0262(4) Uani 1 4 e d . . .
C1 C 0.1362(3) 0.6658(3) 1.0830(2) 0.0462(7) Uani 1 4 e d . . .
C2 C 0.0117(3) 0.6600(4) 1.0676(3) 0.0586(9) Uani 1 4 e d . . .
C3 C -0.0692(3) 0.7423(3) 0.9967(3) 0.0568(10) Uani 1 4 e d D . .
C4 C -0.0295(2) 0.8327(3) 0.9381(2) 0.0394(6) Uani 1 4 e d . . .
C5 C -0.1074(2) 0.9257(4) 0.8614(3) 0.0520(8) Uani 1 4 e d . . .
C6 C -0.0640(3) 1.0106(4) 0.8095(3) 0.0553(8) Uani 1 4 e d D . .
C7 C 0.0632(2) 1.0127(3) 0.8268(2) 0.0396(6) Uani 1 4 e d . . .
C8 C 0.1176(3) 1.1025(3) 0.7782(2) 0.0549(8) Uani 1 4 e d D . .
C9 C 0.2375(3) 1.0948(3) 0.7980(2) 0.0515(8) Uani 1 4 e d . . .
C10 C 0.3086(3) 0.9952(3) 0.8668(2) 0.0366(6) Uani 1 4 e d D . .
C11 C 0.1418(2) 0.9190(2) 0.89759(18) 0.0281(5) Uani 1 4 e d . . .
C12 C 0.0958(2) 0.8302(3) 0.95663(18) 0.0288(5) Uani 1 4 e d . . .
H1 H 0.190(3) 0.614(3) 1.135(3) 0.056(9) Uiso 1 4 e d . . .
H2 H -0.017(3) 0.598(4) 1.107(3) 0.069(10) Uiso 1 4 e d . . .
H3 H -0.1496(19) 0.740(3) 0.987(3) 0.064(12) Uiso 1 4 e d D . .
H4 H -0.194(3) 0.907(3) 0.857(3) 0.067(10) Uiso 1 4 e d . . .
H5 H -0.110(3) 1.079(3) 0.761(3) 0.074(11) Uiso 1 4 e d D . .
H6 H 0.071(3) 1.167(3) 0.734(2) 0.071(10) Uiso 1 4 e d D . .
H7 H 0.267(3) 1.157(4) 0.769(3) 0.071(11) Uiso 1 4 e d . . .
H8 H 0.3907(16) 0.990(3) 0.883(2) 0.037(7) Uiso 1 4 e d D . .
H9 H 0.302(3) 0.523(2) 0.944(3) 0.063(11) Uiso 1 4 e d D . .
H10 H 0.348(3) 0.600(4) 0.888(3) 0.083(13) Uiso 1 4 e d D . .
H11 H 0.456(3) 0.558(4) 1.142(3) 0.064(11) Uiso 1 4 e d . . .
H12 H 0.480(3) 0.654(4) 1.2135(18) 0.065(11) Uiso 1 4 e d D . .
H13 H 0.420(3) 0.893(3) 1.2030(16) 0.051(9) Uiso 1 4 e d D . .
H14 H 0.417(3) 0.9912(19) 1.132(3) 0.069(11) Uiso 1 4 e 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
Ni O7 2.0420(19) . ?
Ni O6 2.0592(18) . ?
Ni O5 2.0721(18) . ?
Ni N2 2.0722(19) . ?
Ni O1 2.0826(18) . ?
Ni N1 2.089(2) . ?
S O3 1.4514(18) . ?
S O1 1.4638(18) . ?
S O4 1.4657(18) . ?
S O2 1.4876(18) . ?
O5 H9 0.862(18) . ?
O5 H10 0.86(4) . ?
O6 H11 0.84(4) . ?
O6 H12 0.862(18) . ?
O7 H13 0.849(18) . ?
O7 H14 0.828(18) . ?
N1 C1 1.321(3) . ?
N1 C12 1.343(3) . ?
N2 C10 1.325(3) . ?
N2 C11 1.352(3) . ?
C1 C2 1.406(4) . ?
C1 H1 0.91(3) . ?
C2 C3 1.341(5) . ?
C2 H2 0.97(3) . ?
C3 C4 1.398(5) . ?
C3 H3 0.910(18) . ?
C4 C12 1.404(3) . ?
C4 C5 1.430(4) . ?
C5 C6 1.325(5) . ?
C5 H4 1.02(3) . ?
C6 C7 1.430(4) . ?
C6 H5 0.955(18) . ?
C7 C11 1.402(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.341(5) . ?
C8 H6 0.905(18) . ?
C9 C10 1.397(4) . ?
C9 H7 0.88(4) . ?
C10 H8 0.910(16) . ?
C11 C12 1.434(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344113
