data_2200009
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2005
_journal_volume 61
_journal_page_first m2273
_journal_page_last m2275
_publ_section_title
;
catena-Poly[[aqua(2,2'-bipyridine)manganese(II)]-\m~2~-5-nitrobenzene-
1,3-dicarboxylato-\k^3^O:O',O'']
;
loop_
_publ_author_name
'Xie, Gang'
'Zeng, Ming-Hua'
'Chen, San-Ping'
'Gao, Sheng-Li'
_chemical_formula_moiety 'C18 H13 Mn N3 O7'
_chemical_formula_sum 'C18 H13 Mn N3 O7'
_chemical_formula_iupac '[Mn (C8 H3 N O6) (C10 H8 N2) (H2 O)]'
_chemical_formula_weight 438.25
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a 5.2027(2)
_cell_length_b 17.8203(7)
_cell_length_c 19.0427(7)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1765.52(12)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.649
_diffrn_ambient_temperature 293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.65315(11) 0.87839(3) 0.79999(3) 0.02759(16) Uani d D 1 . . Mn
C1 1.0842(8) 0.8060(2) 0.9000(2) 0.0367(9) Uani d . 1 . . C
H1 1.1224 0.8562 0.9087 0.044 Uiso calc R 1 . . H
C2 1.2291(8) 0.7523(2) 0.9332(2) 0.0419(10) Uani d . 1 . . C
H2 1.3609 0.7657 0.9637 0.050 Uiso calc R 1 . . H
C3 1.1749(10) 0.6784(2) 0.9204(2) 0.0496(11) Uani d . 1 . . C
H3 1.2714 0.6406 0.9414 0.060 Uiso calc R 1 . . H
C4 0.9719(10) 0.6605(2) 0.8752(2) 0.0474(11) Uani d . 1 . . C
H4 0.9272 0.6107 0.8670 0.057 Uiso calc R 1 . . H
C5 0.8392(9) 0.71798(19) 0.84274(18) 0.0334(8) Uani d . 1 . . C
C6 0.6216(8) 0.70463(19) 0.79152(19) 0.0348(9) Uani d . 1 . . C
C7 0.5628(10) 0.6341(2) 0.7658(3) 0.0517(12) Uani d . 1 . . C
H7 0.6536 0.5925 0.7816 0.062 Uiso calc R 1 . . H
C8 0.3771(11) 0.6255(3) 0.7185(3) 0.0603(13) Uani d . 1 . . C
H8 0.3414 0.5784 0.7000 0.072 Uiso calc R 1 . . H
C9 0.2364(10) 0.6879(2) 0.6969(2) 0.0515(12) Uani d . 1 . . C
H9 0.1005 0.6833 0.6654 0.062 Uiso calc R 1 . . H
C10 0.3067(9) 0.7567(2) 0.7240(2) 0.0397(10) Uani d . 1 . . C
H10 0.2185 0.7992 0.7089 0.048 Uiso calc R 1 . . H
C11 0.7500(8) 0.92867(19) 0.58250(18) 0.0275(8) Uani d . 1 . . C
C12 0.8184(8) 0.97779(19) 0.52924(17) 0.0282(8) Uani d . 1 . . C
H12 0.9541 1.0109 0.5363 0.034 Uiso calc R 1 . . H
C13 0.6899(8) 0.97862(19) 0.46629(17) 0.0274(8) Uani d . 1 . . C
C14 0.4857(8) 0.92859(19) 0.4546(2) 0.0305(8) Uani d . 1 . . C
H14 0.3951 0.9290 0.4126 0.037 Uiso calc R 1 . . H
C15 0.4235(7) 0.8787(2) 0.50758(18) 0.0305(8) Uani d . 1 . . C
C16 0.5519(7) 0.8786(2) 0.57181(18) 0.0325(8) Uani d . 1 . . C
H16 0.5045 0.8452 0.6070 0.039 Uiso calc R 1 . . H
C17 0.8895(8) 0.9299(2) 0.65231(18) 0.0329(9) Uani d . 1 . . C
C18 0.7597(8) 1.03297(19) 0.40949(18) 0.0280(8) Uani d . 1 . . C
N1 0.4946(6) 0.76523(16) 0.77056(16) 0.0295(7) Uani d . 1 . . N
N2 0.8917(7) 0.79046(16) 0.85613(15) 0.0315(8) Uani d . 1 . . N
N3 0.2188(7) 0.82460(18) 0.49580(19) 0.0388(8) Uani d . 1 . . N
O1 0.8012(5) 0.88749(14) 0.69924(13) 0.0422(7) Uani d . 1 . . O
O2 1.0807(6) 0.97100(16) 0.65854(14) 0.0461(8) Uani d . 1 . . O
O3 0.9422(6) 1.07735(15) 0.41780(14) 0.0415(7) Uani d . 1 . . O
O4 0.6265(6) 1.03312(13) 0.35298(11) 0.0327(6) Uani d . 1 . . O
O5 0.1395(8) 0.81766(19) 0.43551(19) 0.0703(10) Uani d . 1 . . O
O6 0.1388(7) 0.78916(16) 0.54521(17) 0.0554(8) Uani d . 1 . . O
O7 0.3290(6) 0.94529(16) 0.77798(13) 0.0403(7) Uani d D 1 . . O
H7A 0.208(6) 0.953(2) 0.8085(14) 0.061 Uiso d D 1 . . H
H7B 0.270(7) 0.953(2) 0.7375(11) 0.061 Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0330(3) 0.0264(3) 0.0234(2) -0.0021(3) -0.0022(3) 0.0005(2)
C1 0.036(2) 0.043(2) 0.0315(19) -0.0019(18) 0.0025(18) 0.0039(17)
C2 0.037(2) 0.055(3) 0.034(2) 0.004(2) 0.0011(19) 0.0085(19)
C3 0.047(3) 0.050(2) 0.052(2) 0.010(2) -0.002(2) 0.017(2)
C4 0.058(3) 0.029(2) 0.056(3) 0.006(2) 0.002(3) 0.007(2)
C5 0.039(2) 0.0323(19) 0.0292(17) 0.001(2) 0.006(2) 0.0012(15)
C6 0.046(2) 0.0237(16) 0.0345(19) -0.0025(17) 0.012(2) -0.0026(15)
C7 0.060(3) 0.033(2) 0.062(3) -0.002(2) -0.003(2) -0.010(2)
C8 0.076(3) 0.039(2) 0.066(3) -0.010(3) -0.002(3) -0.024(2)
C9 0.063(3) 0.054(3) 0.038(2) -0.017(2) -0.001(2) -0.013(2)
C10 0.046(3) 0.043(2) 0.0303(18) -0.006(2) 0.004(2) -0.0033(16)
C11 0.0327(19) 0.0254(17) 0.0244(17) 0.0018(15) -0.0008(16) 0.0019(14)
C12 0.028(2) 0.0284(17) 0.0278(17) -0.0009(17) 0.0049(18) -0.0006(14)
C13 0.031(2) 0.0292(17) 0.0221(15) 0.0007(16) 0.0015(17) 0.0010(14)
C14 0.035(2) 0.0292(18) 0.0279(19) -0.0002(17) 0.0001(17) 0.0021(15)
C15 0.034(2) 0.0260(17) 0.0316(17) -0.0071(18) -0.0002(15) 0.0022(16)
C16 0.038(2) 0.0291(18) 0.0302(17) -0.0012(19) 0.0053(16) 0.0054(17)
C17 0.044(3) 0.0327(19) 0.0220(17) 0.0014(19) 0.0041(18) 0.0036(14)
C18 0.032(2) 0.0277(18) 0.0240(17) 0.0006(16) 0.0017(16) -0.0023(15)
N1 0.0285(17) 0.0302(17) 0.0299(16) -0.0032(14) 0.0007(14) -0.0023(13)
N2 0.039(2) 0.0275(15) 0.0280(15) 0.0007(15) 0.0003(15) 0.0006(12)
N3 0.033(2) 0.0352(17) 0.048(2) -0.0046(15) -0.0046(17) 0.0044(16)
O1 0.0576(19) 0.0460(14) 0.0230(10) -0.0053(14) 0.0017(13) 0.0067(12)
O2 0.055(2) 0.0506(17) 0.0330(14) -0.0166(16) -0.0152(14) 0.0102(13)
O3 0.0468(18) 0.0461(16) 0.0317(15) -0.0126(15) -0.0016(14) 0.0054(12)
O4 0.0430(16) 0.0320(13) 0.0232(12) 0.0027(14) -0.0013(13) 0.0044(10)
O5 0.071(2) 0.074(2) 0.065(2) -0.033(2) -0.028(2) 0.0109(17)
O6 0.0497(19) 0.0505(17) 0.066(2) -0.0139(18) 0.0029(18) 0.0110(16)
O7 0.0437(17) 0.0507(16) 0.0266(12) 0.0078(15) -0.0028(14) 0.0012(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.074(3) yes
Mn1 O3 2_675 2.429(3) yes
Mn1 O4 2_675 2.195(3) yes
Mn1 O7 . 2.108(3) yes
Mn1 N1 . 2.250(3) yes
Mn1 N2 . 2.267(3) yes
C1 N2 . 1.334(5) no
C1 C2 . 1.373(6) no
C1 H1 . 0.9300 no
C2 C3 . 1.369(6) no
C2 H2 . 0.9300 no
C3 C4 . 1.399(7) no
C3 H3 . 0.9300 no
C4 C5 . 1.381(6) no
C4 H4 . 0.9300 no
C5 N2 . 1.345(5) no
C5 C6 . 1.513(6) no
C6 N1 . 1.327(5) no
C6 C7 . 1.384(5) no
C7 C8 . 1.329(7) no
C7 H7 . 0.9300 no
C8 C9 . 1.393(7) no
C8 H8 . 0.9300 no
C9 C10 . 1.381(5) no
C9 H9 . 0.9300 no
C10 N1 . 1.329(5) no
C10 H10 . 0.9300 no
C11 C16 . 1.378(5) no
C11 C12 . 1.386(5) no
C11 C17 . 1.515(5) no
C12 C13 . 1.373(5) no
C12 H12 . 0.9300 no
C13 C14 . 1.404(5) no
C13 C18 . 1.497(5) no
C14 C15 . 1.383(5) no
C14 H14 . 0.9300 no
C15 C16 . 1.394(5) no
C15 N3 . 1.454(5) no
C16 H16 . 0.9300 no
C17 O2 . 1.241(5) no
C17 O1 . 1.258(4) no
C18 O3 . 1.246(4) no
C18 O4 . 1.280(4) no
N3 O6 . 1.207(4) no
N3 O5 . 1.226(5) no
O3 Mn1 2_674 2.429(3) no
O4 Mn1 2_674 2.195(3) no
O7 H7A . 0.866(18) no
O7 H7B . 0.841(18) no