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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100173.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_8100173
loop_
_publ_author_name
'Zhang, Bi-Song'
_publ_section_title
;
Crystal structure of aqua-chloro-bis(1,10-phenanthroline-N,N')manganese
(II) 4-nitrobenzoate trihydrate, [Mn(H₂O)(Cl)(C₁₂H₈N₂)₂]
(C₇H₄NO₄) · 3H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               486
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C31 H28 Cl Mn N5 O8'
_chemical_formula_weight         688.98
_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                103.40(3)
_cell_angle_beta                 92.63(3)
_cell_angle_gamma                104.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.897(2)
_cell_length_b                   11.841(2)
_cell_length_c                   12.871(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1553.9(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.473
_cod_original_formula_sum        'C31 H28 Cl1 Mn1 N5 O8'
_cod_database_code               8100173
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
Mn1 Mn 0.32720(3) 0.11869(2) 0.30442(2) 0.03897(9) Uani 1 2 i d . . .
Cl1 Cl 0.44450(5) 0.14070(5) 0.47749(4) 0.05649(14) Uani 1 2 i d . . .
N1 N 0.17327(15) 0.20885(13) 0.35786(11) 0.0426(4) Uani 1 2 i d . . .
N2 N 0.15148(14) -0.03049(13) 0.32048(11) 0.0418(4) Uani 1 2 i d . . .
N3 N 0.40681(14) -0.02667(13) 0.21026(11) 0.0400(3) Uani 1 2 i d . . .
N4 N 0.24897(15) 0.08250(14) 0.12627(12) 0.0431(4) Uani 1 2 i d . . .
N5 N 0.0677(2) 0.6044(2) -0.1408(2) 0.0803(6) Uani 1 2 i d . . .
O1 O 0.01811(19) 0.68484(19) -0.10826(19) 0.1039(7) Uani 1 2 i d . . .
O2 O 0.0537(2) 0.5465(2) -0.23452(19) 0.1186(8) Uani 1 2 i d . . .
O3 O 0.38858(17) 0.53107(15) 0.25455(12) 0.0762(5) Uani 1 2 i d . . .
O4 O 0.41221(16) 0.38187(14) 0.12519(11) 0.0666(4) Uani 1 2 i d . . .
O5 O 0.45148(13) 0.27795(12) 0.28232(10) 0.0541(4) Uani 1 2 i d . . .
H5A H 0.4436 0.3119 0.2342 0.081 Uiso 1 2 i d R . .
H5B H 0.5199 0.3131 0.3200 0.081 Uiso 1 2 i d R . .
O6 O 0.68170(17) 0.40813(17) 0.39144(15) 0.0932(6) Uani 1 2 i d . . .
H6A H 0.6952 0.3985 0.4522 0.140 Uiso 1 2 i d R . .
H6B H 0.6467 0.4633 0.3966 0.140 Uiso 1 2 i d R . .
O7 O 0.63000(16) 0.62536(16) 0.36837(15) 0.0898(6) Uani 1 2 i d . . .
H7A H 0.6187 0.6859 0.4092 0.135 Uiso 1 2 i d R . .
H7B H 0.5602 0.5811 0.3383 0.135 Uiso 1 2 i d R . .
O8 O 0.29109(16) 0.66569(15) 0.41417(13) 0.0812(5) Uani 1 2 i d . . .
H8A H 0.3160 0.6234 0.3636 0.122 Uiso 1 2 i d R . .
H8B H 0.3485 0.7282 0.4396 0.122 Uiso 1 2 i d R . .
C1 C 0.48249(19) -0.08130(17) 0.25083(16) 0.0484(5) Uani 1 2 i d . . .
H1 H 0.5056 -0.0589 0.3247 0.058 Uiso 1 2 i calc R . .
C2 C 0.5290(2) -0.17061(18) 0.18827(18) 0.0566(5) Uani 1 2 i d . . .
H2 H 0.5813 -0.2072 0.2201 0.068 Uiso 1 2 i calc R . .
C3 C 0.4971(2) -0.20369(18) 0.08033(18) 0.0564(6) Uani 1 2 i d . . .
H3 H 0.5286 -0.2624 0.0375 0.068 Uiso 1 2 i calc R . .
C4 C 0.41696(18) -0.14938(17) 0.03365(15) 0.0457(5) Uani 1 2 i d . . .
C5 C 0.3780(2) -0.18013(19) -0.07892(17) 0.0586(6) Uani 1 2 i d . . .
H5 H 0.4075 -0.2383 -0.1246 0.070 Uiso 1 2 i calc R . .
C6 C 0.3001(2) -0.1270(2) -0.11998(16) 0.0602(6) Uani 1 2 i d . . .
H6 H 0.2762 -0.1491 -0.1937 0.072 Uiso 1 2 i calc R . .
C7 C 0.25266(19) -0.03689(18) -0.05325(15) 0.0485(5) Uani 1 2 i d . . .
C8 C 0.1726(2) 0.0228(2) -0.09222(17) 0.0646(6) Uani 1 2 i d . . .
H8 H 0.1457 0.0030 -0.1654 0.078 Uiso 1 2 i calc R . .
C9 C 0.1338(2) 0.1096(2) -0.02420(18) 0.0666(6) Uani 1 2 i d . . .
H9 H 0.0810 0.1500 -0.0500 0.080 Uiso 1 2 i calc R . .
C10 C 0.1744(2) 0.13707(19) 0.08499(17) 0.0556(5) Uani 1 2 i d . . .
H10 H 0.1476 0.1969 0.1312 0.067 Uiso 1 2 i calc R . .
C11 C 0.28896(17) -0.00350(16) 0.05783(14) 0.0399(4) Uani 1 2 i d . . .
C12 C 0.37290(17) -0.06083(15) 0.10249(14) 0.0380(4) Uani 1 2 i d . . .
C21 C 0.1847(2) 0.32632(18) 0.37786(16) 0.0526(5) Uani 1 2 i d . . .
H21 H 0.2627 0.3773 0.3714 0.063 Uiso 1 2 i calc R . .
C22 C 0.0857(2) 0.3766(2) 0.40793(17) 0.0613(6) Uani 1 2 i d . . .
H22 H 0.0976 0.4595 0.4211 0.074 Uiso 1 2 i calc R . .
C23 C -0.0286(2) 0.3039(2) 0.41788(17) 0.0638(6) Uani 1 2 i d . . .
H23 H -0.0957 0.3367 0.4375 0.077 Uiso 1 2 i calc R . .
C24 C -0.04586(19) 0.1790(2) 0.39854(14) 0.0505(5) Uani 1 2 i d . . .
C25 C -0.1622(2) 0.0955(2) 0.41012(16) 0.0627(6) Uani 1 2 i d . . .
H25 H -0.2319 0.1241 0.4304 0.075 Uiso 1 2 i calc R . .
C26 C -0.1724(2) -0.0228(2) 0.39231(16) 0.0608(6) Uani 1 2 i d . . .
H26 H -0.2489 -0.0746 0.4007 0.073 Uiso 1 2 i calc R . .
C27 C -0.06820(19) -0.07087(19) 0.36067(14) 0.0487(5) Uani 1 2 i d . . .
C28 C -0.0737(2) -0.1935(2) 0.34205(16) 0.0613(6) Uani 1 2 i d . . .
H28 H -0.1488 -0.2489 0.3482 0.074 Uiso 1 2 i calc R . .
C29 C 0.0312(2) -0.23131(19) 0.31501(17) 0.0629(6) Uani 1 2 i d . . .
H29 H 0.0289 -0.3124 0.3030 0.075 Uiso 1 2 i calc R . .
C30 C 0.1420(2) -0.14676(18) 0.30566(16) 0.0544(5) Uani 1 2 i d . . .
H30 H 0.2134 -0.1736 0.2880 0.065 Uiso 1 2 i calc R . .
C31 C 0.04773(18) 0.00790(17) 0.34852(13) 0.0402(4) Uani 1 2 i d . . .
C32 C 0.05911(18) 0.13524(17) 0.36839(13) 0.0411(4) Uani 1 2 i d . . .
C41 C 0.29205(19) 0.50651(16) 0.07973(16) 0.0475(5) Uani 1 2 i d . . .
C42 C 0.2927(2) 0.4634(2) -0.02969(17) 0.0613(6) Uani 1 2 i d . . .
H42 H 0.3424 0.4114 -0.0543 0.074 Uiso 1 2 i calc R . .
C43 C 0.2213(2) 0.4960(2) -0.10271(19) 0.0677(6) Uani 1 2 i d . . .
H43 H 0.2230 0.4677 -0.1762 0.081 Uiso 1 2 i calc R . .
C44 C 0.1476(2) 0.57156(19) -0.06417(19) 0.0579(6) Uani 1 2 i d . . .
C45 C 0.1458(2) 0.61723(19) 0.0433(2) 0.0626(6) Uani 1 2 i d . . .
H45 H 0.0964 0.6696 0.0673 0.075 Uiso 1 2 i calc R . .
C46 C 0.2181(2) 0.58438(18) 0.11519(18) 0.0567(5) Uani 1 2 i d . . .
H46 H 0.2176 0.6147 0.1885 0.068 Uiso 1 2 i calc R . .
C47 C 0.3714(2) 0.47065(18) 0.15911(16) 0.0506(5) Uani 1 2 i 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
Mn1 O5 2.1141(15) . ?
Mn1 N3 2.2506(16) . ?
Mn1 N1 2.2570(16) . ?
Mn1 N2 2.3093(17) . ?
Mn1 N4 2.3129(16) . ?
Mn1 Cl1 2.4425(10) . ?
N1 C21 1.327(2) . ?
N1 C32 1.360(2) . ?
N2 C30 1.322(2) . ?
N2 C31 1.355(2) . ?
N3 C1 1.325(2) . ?
N3 C12 1.357(2) . ?
N4 C10 1.321(2) . ?
N4 C11 1.359(2) . ?
N5 O1 1.213(3) . ?
N5 O2 1.223(3) . ?
N5 C44 1.466(3) . ?
O3 C47 1.249(2) . ?
O4 C47 1.239(2) . ?
O5 H5A 0.8252 . ?
O5 H5B 0.8251 . ?
O6 H6A 0.8273 . ?
O6 H6B 0.8268 . ?
O7 H7A 0.8256 . ?
O7 H7B 0.8258 . ?
O8 H8A 0.8255 . ?
O8 H8B 0.8258 . ?
C1 C2 1.392(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.406(2) . ?
C4 C5 1.426(3) . ?
C5 C6 1.334(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(3) . ?
C7 C11 1.402(2) . ?
C8 C9 1.355(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.440(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(3) . ?
C23 H23 0.9300 . ?
C24 C32 1.405(3) . ?
C24 C25 1.436(3) . ?
C25 C26 1.341(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.428(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(3) . ?
C27 C31 1.408(3) . ?
C28 C29 1.360(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.442(3) . ?
C41 C42 1.383(3) . ?
C41 C46 1.386(3) . ?
C41 C47 1.509(3) . ?
C42 C43 1.375(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(3) . ?
C45 C46 1.372(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
