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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100598.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_8100598
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Sun, Jie'
'Lin, Jian-Li'
_publ_section_title
;
Crystal structure of trans-triaqua(1,10-phenanthroline-N,N')-sulfatomanganese
(II), Mn(H₂O)₃(C₁₂H₈N₂)SO₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Mn(H2 O)3 (C12 H8 N2)SO4'
_chemical_formula_sum            'C12 H14 Mn N2 O7 S'
_chemical_formula_weight         385.25
_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                 111.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0200(10)
_cell_length_b                   10.0820(10)
_cell_length_c                   13.8470(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1557.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.643
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100598
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.85917(2) 0.23587(3) 0.02227(2) 0.02857(11) Uani 1 d . . .
N1 N 0.66755(16) 0.24677(17) 0.01810(16) 0.0383(4) Uani 1 d . . .
N2 N 0.75280(15) 0.07920(17) -0.09169(13) 0.0331(4) Uani 1 d . . .
C1 C 0.6260(3) 0.3290(3) 0.0713(2) 0.0563(7) Uani 1 d . . .
C2 C 0.5055(3) 0.3338(3) 0.0594(3) 0.0677(8) Uani 1 d . . .
C3 C 0.4264(3) 0.2497(3) -0.0081(3) 0.0624(8) Uani 1 d . . .
C4 C 0.46604(18) 0.1601(2) -0.06572(19) 0.0455(5) Uani 1 d . . .
C5 C 0.3889(2) 0.0697(3) -0.1396(2) 0.0593(8) Uani 1 d . . .
C6 C 0.4301(2) -0.0131(3) -0.1929(2) 0.0618(8) Uani 1 d . . .
C7 C 0.5553(2) -0.0162(2) -0.17780(17) 0.0467(5) Uani 1 d . . .
C8 C 0.6047(3) -0.1043(3) -0.2285(2) 0.0648(8) Uani 1 d . . .
C9 C 0.7239(3) -0.1012(3) -0.2112(2) 0.0631(8) Uani 1 d . . .
C10 C 0.7954(2) -0.0065(2) -0.14142(18) 0.0450(5) Uani 1 d . . .
C11 C 0.63407(17) 0.07353(19) -0.10779(15) 0.0326(4) Uani 1 d . . .
C12 C 0.58913(17) 0.1631(2) -0.04989(16) 0.0333(4) Uani 1 d . . .
S S 1.06905(4) 0.28041(4) -0.08316(4) 0.02816(13) Uani 1 d . . .
O1 O 1.00634(14) 0.20944(16) -0.02599(13) 0.0460(4) Uani 1 d . . .
O2 O 0.98699(14) 0.38150(15) -0.15162(12) 0.0408(3) Uani 1 d . . .
O3 O 1.10296(14) 0.18531(14) -0.14787(12) 0.0413(4) Uani 1 d . . .
O4 O 1.17529(14) 0.34569(18) -0.01118(15) 0.0547(5) Uani 1 d . . .
O5 O 0.92908(18) 0.36628(17) 0.15520(13) 0.0522(5) Uani 1 d . . .
O6 O 0.80764(14) 0.41243(15) -0.07919(12) 0.0367(3) Uani 1 d . . .
O7 O 0.91440(17) 0.08338(16) 0.13947(13) 0.0467(4) Uani 1 d . . .
H1 H 0.682(3) 0.386(3) 0.117(3) 0.075(10) Uiso 1 d . . .
H2 H 0.480(3) 0.396(4) 0.099(3) 0.105(13) Uiso 1 d . . .
H3 H 0.349(3) 0.249(3) -0.019(3) 0.068(9) Uiso 1 d . . .
H5 H 0.313(3) 0.074(3) -0.146(3) 0.076(10) Uiso 1 d . . .
H6 H 0.379(3) -0.080(4) -0.244(3) 0.085(11) Uiso 1 d . . .
H8 H 0.555(3) -0.166(4) -0.275(3) 0.096(12) Uiso 1 d . . .
H9 H 0.756(3) -0.155(3) -0.243(3) 0.076(10) Uiso 1 d . . .
H10 H 0.878(3) 0.003(3) -0.127(2) 0.065(8) Uiso 1 d . . .
HAO5 H 0.952(3) 0.441(3) 0.146(2) 0.056(8) Uiso 1 d . . .
HBO5 H 0.983(3) 0.349(3) 0.212(2) 0.066(9) Uiso 1 d . . .
HAO6 H 0.811(3) 0.494(3) -0.053(2) 0.067(9) Uiso 1 d . . .
HBO6 H 0.858(3) 0.417(3) -0.106(2) 0.057(8) Uiso 1 d . . .
HAO7 H 0.934(3) 0.100(3) 0.205(3) 0.069(9) Uiso 1 d . . .
HBO7 H 0.906(2) 0.004(3) 0.132(2) 0.056(8) Uiso 1 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 2.1278(15) . ?
Mn O7 2.1530(16) . ?
Mn O5 2.1611(16) . ?
Mn O6 2.2084(15) . ?
Mn N2 2.2618(17) . ?
Mn N1 2.2850(18) . ?
N1 C1 1.324(3) . ?
N1 C12 1.351(3) . ?
N2 C10 1.321(3) . ?
N2 C11 1.361(3) . ?
C1 C2 1.397(4) . ?
C1 H1 0.93(3) . ?
C2 C3 1.355(5) . ?
C2 H2 0.96(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.88(3) . ?
C4 C12 1.413(3) . ?
C4 C5 1.424(4) . ?
C5 C6 1.327(5) . ?
C5 H5 0.88(3) . ?
C6 C7 1.440(4) . ?
C6 H6 1.00(3) . ?
C7 C8 1.395(4) . ?
C7 C11 1.404(3) . ?
C8 C9 1.362(5) . ?
C8 H8 0.93(4) . ?
C9 C10 1.402(4) . ?
C9 H9 0.87(3) . ?
C10 H10 0.94(3) . ?
C11 C12 1.440(3) . ?
S O4 1.4521(16) . ?
S O1 1.4669(15) . ?
S O3 1.4699(14) . ?
S O2 1.4877(15) . ?
O5 HAO5 0.82(3) . ?
O5 HBO5 0.83(3) . ?
O6 HAO6 0.89(3) . ?
O6 HBO6 0.82(3) . ?
O7 HAO7 0.86(3) . ?
O7 HBO7 0.80(3) . ?
