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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/8/10/01/8100113.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_8100113
loop_
_publ_author_name
'Xu, Wei'
'Zheng, Yue-Qing'
_publ_section_title
;
Crystal structure of diformato-bis(1,10-phenanthroline-N,N')manganese
(II) pentahydrate, [Mn(C₁₂H₈N₂)₂(HCOO)₂] · 5H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              233
_journal_page_last               234
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C26 H28 Mn N4 O9'
_chemical_formula_weight         595.46
_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                 105.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.654(2)
_cell_length_b                   25.934(5)
_cell_length_c                   10.194(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2719.0(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.455
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100113
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
Mn Mn 0.78860(4) 0.101463(14) 0.78150(4) 0.03320(13) Uani 1 4 e d . . .
C1 C 0.5692(3) 0.06602(12) 0.5127(3) 0.0510(7) Uani 1 4 e d . . .
H1 H 0.5125 0.0716 0.5669 0.061(2) Uiso 1 4 e calc R . .
C2 C 0.5176(4) 0.05127(13) 0.3779(3) 0.0662(10) Uani 1 4 e d . . .
H2 H 0.4284 0.0471 0.3436 0.061(2) Uiso 1 4 e calc R . .
C3 C 0.5987(4) 0.04315(12) 0.2975(3) 0.0651(10) Uani 1 4 e d . . .
H3 H 0.5650 0.0335 0.2073 0.061(2) Uiso 1 4 e calc R . .
C4 C 0.7329(3) 0.04924(10) 0.3498(3) 0.0502(7) Uani 1 4 e d . . .
C5 C 0.8259(4) 0.04162(12) 0.2723(3) 0.0654(10) Uani 1 4 e d . . .
H5 H 0.7969 0.0320 0.1816 0.061(2) Uiso 1 4 e calc R . .
C6 C 0.9535(4) 0.04806(12) 0.3273(3) 0.0633(10) Uani 1 4 e d . . .
H6 H 1.0113 0.0419 0.2748 0.061(2) Uiso 1 4 e calc R . .
C7 C 1.0024(3) 0.06424(10) 0.4651(3) 0.0477(7) Uani 1 4 e d . . .
C8 C 1.1356(3) 0.07388(12) 0.5278(4) 0.0627(9) Uani 1 4 e d . . .
H8 H 1.1970 0.0698 0.4783 0.061(2) Uiso 1 4 e calc R . .
C9 C 1.1734(3) 0.08893(12) 0.6585(4) 0.0605(9) Uani 1 4 e d . . .
H9 H 1.2609 0.0945 0.7003 0.061(2) Uiso 1 4 e calc R . .
C10 C 1.0804(3) 0.09608(10) 0.7309(3) 0.0459(7) Uani 1 4 e d . . .
H10 H 1.1080 0.1069 0.8209 0.061(2) Uiso 1 4 e calc R . .
C11 C 0.9151(3) 0.07215(9) 0.5463(3) 0.0370(6) Uani 1 4 e d . . .
C12 C 0.7779(3) 0.06438(9) 0.4874(2) 0.0372(6) Uani 1 4 e d . . .
N1 N 0.6960(2) 0.07254(8) 0.5676(2) 0.0379(5) Uani 1 4 e d . . .
N2 N 0.9535(2) 0.08811(8) 0.6770(2) 0.0354(5) Uani 1 4 e d . . .
C13 C 0.6665(3) 0.20117(10) 0.5863(3) 0.0426(6) Uani 1 4 e d . . .
H13 H 0.6232 0.1763 0.5255 0.061(2) Uiso 1 4 e calc R . .
C14 C 0.6420(3) 0.25284(11) 0.5522(3) 0.0478(7) Uani 1 4 e d . . .
H14 H 0.5834 0.2619 0.4707 0.061(2) Uiso 1 4 e calc R . .
C15 C 0.7044(3) 0.29001(11) 0.6395(3) 0.0483(7) Uani 1 4 e d . . .
H15 H 0.6884 0.3247 0.6184 0.061(2) Uiso 1 4 e calc R . .
C16 C 0.7930(3) 0.27547(10) 0.7615(3) 0.0394(6) Uani 1 4 e d . . .
C17 C 0.8667(3) 0.31188(10) 0.8570(3) 0.0505(7) Uani 1 4 e d . . .
H17 H 0.8547 0.3470 0.8394 0.061(2) Uiso 1 4 e calc R . .
C18 C 0.9524(3) 0.29636(11) 0.9710(3) 0.0496(7) Uani 1 4 e d . . .
H18 H 1.0002 0.3209 1.0299 0.061(2) Uiso 1 4 e calc R . .
C19 C 0.9719(2) 0.24310(10) 1.0042(3) 0.0393(6) Uani 1 4 e d . . .
C20 C 1.0573(3) 0.22523(12) 1.1254(3) 0.0489(7) Uani 1 4 e d . . .
H20 H 1.1065 0.2485 1.1874 0.061(2) Uiso 1 4 e calc R . .
C21 C 1.0674(3) 0.17389(12) 1.1512(3) 0.0484(7) Uani 1 4 e d . . .
H21 H 1.1231 0.1617 1.2312 0.061(2) Uiso 1 4 e calc R . .
C22 C 0.9934(3) 0.13956(11) 1.0565(3) 0.0432(6) Uani 1 4 e d . . .
H22 H 1.0011 0.1045 1.0756 0.061(2) Uiso 1 4 e calc R . .
C23 C 0.9006(2) 0.20599(9) 0.9135(2) 0.0324(5) Uani 1 4 e d . . .
C24 C 0.8121(2) 0.22241(9) 0.7884(2) 0.0317(5) Uani 1 4 e d . . .
O1 O 0.60331(19) 0.10591(8) 0.8269(2) 0.0562(5) Uani 1 4 e d . . .
O2 O 0.4541(3) 0.07454(14) 0.9210(3) 0.1026(10) Uani 1 4 e d . . .
C25 C 0.5581(3) 0.07471(18) 0.8942(4) 0.0688(10) Uani 1 4 e d . . .
N3 N 0.74887(19) 0.18562(8) 0.7012(2) 0.0343(5) Uani 1 4 e d . . .
N4 N 0.91255(19) 0.15463(8) 0.9405(2) 0.0349(5) Uani 1 4 e d . . .
O3 O 0.8534(2) 0.03991(7) 0.9186(2) 0.0540(5) Uani 1 4 e d . . .
O4 O 0.7820(2) -0.03426(8) 0.8170(2) 0.0607(6) Uani 1 4 e d . . .
C26 C 0.8330(3) -0.00753(11) 0.9138(3) 0.0444(7) Uani 1 4 e d . . .
O5 O 0.2893(3) 0.19517(13) 0.4663(4) 0.0793(8) Uani 1 4 e d . . .
O6 O 0.4466(3) 0.19171(15) 0.2845(3) 0.0787(8) Uani 1 4 e d . . .
O7 O 0.2427(3) 0.20093(13) 0.8902(3) 0.0658(7) Uani 1 4 e d . . .
O8 O 0.4290(3) 0.19302(10) 0.7434(2) 0.0622(6) Uani 1 4 e d . . .
O9 O 0.3229(3) 0.12062(10) 0.0821(3) 0.0625(6) Uani 1 4 e d . . .
H5A H 0.333(5) 0.1984(18) 0.538(5) 0.096(18) Uiso 1 4 e d . . .
H5B H 0.340(5) 0.195(2) 0.412(5) 0.13(2) Uiso 1 4 e d . . .
H6A H 0.441(5) 0.2177(17) 0.245(5) 0.10(2) Uiso 1 4 e d . . .
H6B H 0.421(4) 0.1708(15) 0.225(4) 0.083(14) Uiso 1 4 e d . . .
H7A H 0.261(4) 0.2316(17) 0.926(4) 0.096(16) Uiso 1 4 e d . . .
H7B H 0.260(4) 0.1785(15) 0.947(4) 0.078(14) Uiso 1 4 e d . . .
H8A H 0.379(5) 0.1909(19) 0.792(5) 0.12(2) Uiso 1 4 e d . . .
H8B H 0.483(4) 0.1661(16) 0.774(4) 0.091(14) Uiso 1 4 e d . . .
H9A H 0.296(4) 0.0945(14) 0.122(4) 0.071(12) Uiso 1 4 e d . . .
H9B H 0.365(3) 0.1062(13) 0.033(4) 0.059(11) Uiso 1 4 e d . . .
H25 H 0.610(6) 0.046(2) 0.923(7) 0.19(3) Uiso 1 4 e d . . .
H26 H 0.864(3) -0.0267(13) 1.001(4) 0.071(10) Uiso 1 4 e 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 O3 2.115(2) . ?
Mn O1 2.145(2) . ?
Mn N4 2.271(2) . ?
Mn N1 2.273(2) . ?
Mn N2 2.306(2) . ?
Mn N3 2.331(2) . ?
C1 N1 1.331(3) . ?
C1 C2 1.394(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.415(4) . ?
C4 C5 1.432(5) . ?
C5 C6 1.339(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.412(4) . ?
C7 C8 1.418(5) . ?
C8 C9 1.346(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.337(3) . ?
C10 H10 0.9300 . ?
C11 N2 1.353(3) . ?
C11 C12 1.442(4) . ?
C12 N1 1.359(3) . ?
C13 N3 1.330(3) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(4) . ?
C15 H15 0.9300 . ?
C16 C24 1.407(3) . ?
C16 C17 1.434(4) . ?
C17 C18 1.339(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.424(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(4) . ?
C19 C23 1.411(3) . ?
C20 C21 1.356(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9300 . ?
C22 N4 1.327(3) . ?
C22 H22 0.9300 . ?
C23 N4 1.359(3) . ?
C23 C24 1.439(3) . ?
C24 N3 1.357(3) . ?
O1 C25 1.237(4) . ?
O2 C25 1.208(4) . ?
C25 H25 0.92(6) . ?
O3 C26 1.248(3) . ?
O4 C26 1.213(3) . ?
C26 H26 1.00(4) . ?
O5 H5A 0.76(5) . ?
O5 H5B 0.87(5) . ?
O6 H6A 0.78(4) . ?
O6 H6B 0.81(4) . ?
O7 H7A 0.88(4) . ?
O7 H7B 0.81(4) . ?
O8 H8A 0.82(5) . ?
O8 H8B 0.91(4) . ?
O9 H9A 0.87(4) . ?
O9 H9B 0.84(4) . ?
