data_2013909
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m269
_journal_page_last  m271
_publ_section_title
;
A one-dimensional double-chain coordination polymer:
[Mn(C~12~H~15~NO~6~S)(C~10~H~8~N~2~)]~n~
;
loop_
_publ_author_name
  'Fu-Pei Liang'
  'Man-Sheng Chen'
  'Rui-Xiang Hu'
  'Zi-Lu Chen'
_chemical_formula_moiety  'C22 H21 Mn N3 O6 S'
_chemical_formula_sum  'C22 H21 Mn N3 O6 S'
_chemical_formula_iupac  '[Mn (C12 H13 N O6 S) (C10 H8 N2)]'
_chemical_formula_weight  510.42
_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  5.3131(6)
_cell_length_b  17.727(2)
_cell_length_c  23.382(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2202.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.539
_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 0.72871(5) 0.609304(14) 0.134143(10) 0.02652(8) Uani d . 1 . . Mn
  S1 0.35609(8) 1.02332(3) 0.044762(19) 0.02931(11) Uani d . 1 . . S
  C1 0.4396(4) 0.46327(12) 0.18564(9) 0.0400(5) Uani d . 1 . . C
  H1A 0.3425 0.4685 0.1528 0.048 Uiso calc R 1 . . H
  C2 0.3920(5) 0.40278(12) 0.22153(10) 0.0468(5) Uani d . 1 . . C
  H2A 0.2657 0.3682 0.2130 0.056 Uiso calc R 1 . . H
  C3 0.5364(5) 0.39494(13) 0.27025(9) 0.0482(5) Uani d . 1 . . C
  H3A 0.5111 0.3544 0.2948 0.058 Uiso calc R 1 . . H
  C4 0.7183(5) 0.44806(11) 0.28187(8) 0.0439(5) Uani d . 1 . . C
  H4A 0.8151 0.4442 0.3149 0.053 Uiso calc R 1 . . H
  C5 0.7565(4) 0.50734(10) 0.24413(7) 0.0316(4) Uani d . 1 . . C
  C6 0.9517(4) 0.56641(11) 0.25393(8) 0.0309(4) Uani d . 1 . . C
  C7 1.1166(5) 0.56643(12) 0.29969(8) 0.0413(5) Uani d . 1 . . C
  H7A 1.1052 0.5294 0.3278 0.050 Uiso calc R 1 . . H
  C8 1.2975(4) 0.62155(12) 0.30330(9) 0.0470(5) Uani d . 1 . . C
  H8A 1.4108 0.6220 0.3336 0.056 Uiso calc R 1 . . H
  C9 1.3095(4) 0.67631(13) 0.26149(9) 0.0443(5) Uani d . 1 . . C
  H9A 1.4312 0.7139 0.2629 0.053 Uiso calc R 1 . . H
  C10 1.1383(4) 0.67400(12) 0.21791(8) 0.0395(5) Uani d . 1 . . C
  H10A 1.1450 0.7114 0.1900 0.047 Uiso calc R 1 . . H
  C11 0.6614(4) 1.13718(11) 0.00700(10) 0.0420(5) Uani d . 1 . . C
  H11B 0.7522 1.1301 0.0406 0.050 Uiso calc R 1 . . H
  C12 0.7351(5) 1.19097(11) -0.03214(11) 0.0521(6) Uani d . 1 . . C
  H12B 0.8773 1.2199 -0.0246 0.063 Uiso calc R 1 . . H
  C13 0.6035(5) 1.20318(12) -0.08239(11) 0.0484(6) Uani d . 1 . . C
  C14 0.6867(6) 1.26405(15) -0.12361(12) 0.0694(8) Uani d . 1 . . C
  H14D 0.8340 1.2886 -0.1089 0.104 Uiso calc R 1 . . H
  H14E 0.5541 1.3004 -0.1281 0.104 Uiso calc R 1 . . H
  H14F 0.7247 1.2418 -0.1600 0.104 Uiso calc R 1 . . H
  C15 0.3946(5) 1.15857(13) -0.09320(10) 0.0497(6) Uani d . 1 . . C
  H15B 0.3049 1.1653 -0.1270 0.060 Uiso calc R 1 . . H
  C16 0.3171(4) 1.10403(12) -0.05442(9) 0.0456(5) Uani d . 1 . . C
  H16B 0.1763 1.0745 -0.0621 0.055 Uiso calc R 1 . . H
  C17 0.4513(4) 1.09393(10) -0.00420(8) 0.0322(4) Uani d . 1 . . C
  C18 0.6613(3) 0.92065(9) 0.00158(7) 0.0244(3) Uani d . 1 . . C
  H18B 0.7727 0.9537 0.0236 0.029 Uiso calc R 1 . . H
  C19 0.7280(3) 0.93104(8) -0.06176(7) 0.0245(3) Uani d . 1 . . C
  C20 0.7148(4) 0.83882(9) 0.02092(7) 0.0295(4) Uani d . 1 . . C
  H20C 0.6050 0.8045 0.0004 0.035 Uiso calc R 1 . . H
  H20D 0.8875 0.8257 0.0118 0.035 Uiso calc R 1 . . H
  C21 0.6722(5) 0.83030(12) 0.08468(8) 0.0518(7) Uani d . 1 . . C
  H21C 0.7935 0.8614 0.1048 0.062 Uiso calc R 1 . . H
  H21D 0.5055 0.8490 0.0940 0.062 Uiso calc R 1 . . H
  C22 0.6951(4) 0.75004(11) 0.10572(8) 0.0372(5) Uani d . 1 . . C
  N1 0.6189(3) 0.51462(9) 0.19599(6) 0.0323(3) Uani d . 1 . . N
  N2 0.9621(3) 0.62064(9) 0.21345(6) 0.0320(3) Uani d . 1 . . N
  N3 0.4024(3) 0.94276(8) 0.01471(6) 0.0256(3) Uani d . 1 . . N
  H3B 0.2783 0.9135 0.0066 0.031 Uiso calc R 1 . . H
  O1 0.5201(3) 1.02823(9) 0.09317(6) 0.0407(3) Uani d . 1 . . O
  O2 0.0906(3) 1.03016(9) 0.05359(7) 0.0431(4) Uani d . 1 . . O
  O3 0.9627(2) 0.92866(8) -0.07255(5) 0.0347(3) Uani d . 1 . . O
  O5 0.8317(4) 0.70448(9) 0.07940(8) 0.0657(6) Uani d . 1 . . O
  O6 0.5809(3) 0.72964(9) 0.14941(6) 0.0504(4) Uani d . 1 . . O
  O4 0.5623(2) 0.94300(8) -0.09768(5) 0.0320(3) Uani d . 1 . . O
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 0.02640(14) 0.03232(13) 0.02084(12) 0.00071(11) -0.00146(10) 0.00545(10)
  S1 0.0257(2) 0.0326(2) 0.0296(2) -0.00001(18) 0.00221(18) -0.00644(18)
  C1 0.0434(12) 0.0411(11) 0.0354(10) -0.0052(9) -0.0020(9) 0.0044(9)
  C2 0.0548(14) 0.0389(12) 0.0466(12) -0.0097(10) 0.0048(11) 0.0023(9)
  C3 0.0684(15) 0.0382(11) 0.0381(11) -0.0047(11) 0.0076(11) 0.0133(9)
  C4 0.0613(14) 0.0413(10) 0.0290(9) -0.0004(11) -0.0027(10) 0.0104(8)
  C5 0.0387(10) 0.0339(9) 0.0221(8) 0.0057(9) 0.0029(8) 0.0029(6)
  C6 0.0354(10) 0.0344(10) 0.0228(8) 0.0066(8) 0.0029(8) 0.0028(7)
  C7 0.0548(14) 0.0416(11) 0.0275(10) 0.0018(10) -0.0053(9) 0.0085(8)
  C8 0.0532(14) 0.0553(13) 0.0324(10) -0.0009(11) -0.0168(10) 0.0028(9)
  C9 0.0441(13) 0.0504(12) 0.0384(10) -0.0076(10) -0.0074(9) 0.0037(9)
  C10 0.0416(11) 0.0460(11) 0.0310(9) -0.0059(10) -0.0029(9) 0.0101(8)
  C11 0.0344(11) 0.0348(10) 0.0566(13) -0.0002(8) -0.0088(10) 0.0011(9)
  C12 0.0409(12) 0.0354(11) 0.0800(16) -0.0044(10) -0.0013(13) 0.0052(10)
  C13 0.0488(13) 0.0350(11) 0.0614(15) 0.0025(10) 0.0099(11) 0.0048(10)
  C14 0.082(2) 0.0509(14) 0.0752(18) -0.0046(13) 0.0137(16) 0.0176(13)
  C15 0.0552(15) 0.0475(13) 0.0463(12) -0.0028(11) -0.0053(11) 0.0071(10)
  C16 0.0448(12) 0.0432(11) 0.0487(12) -0.0089(10) -0.0072(10) 0.0007(9)
  C17 0.0296(9) 0.0261(10) 0.0409(10) 0.0014(7) 0.0017(8) -0.0027(7)
  C18 0.0245(9) 0.0245(8) 0.0241(8) -0.0023(7) 0.0028(7) 0.0008(6)
  C19 0.0260(9) 0.0219(7) 0.0256(8) -0.0033(7) 0.0024(7) 0.0007(6)
  C20 0.0388(11) 0.0252(8) 0.0245(8) 0.0030(8) 0.0013(8) 0.0031(6)
  C21 0.089(2) 0.0367(11) 0.0299(10) 0.0140(12) 0.0129(11) 0.0085(8)
  C22 0.0466(13) 0.0342(10) 0.0308(9) 0.0037(9) 0.0015(9) 0.0088(8)
  N1 0.0361(9) 0.0339(8) 0.0267(8) -0.0003(7) 0.0004(6) 0.0038(6)
  N2 0.0343(8) 0.0403(9) 0.0214(7) 0.0021(7) -0.0011(6) 0.0055(6)
  N3 0.0234(7) 0.0264(7) 0.0269(7) -0.0053(6) 0.0024(6) -0.0022(6)
  O1 0.0435(8) 0.0513(9) 0.0273(7) -0.0013(7) -0.0029(6) -0.0109(6)
  O2 0.0280(7) 0.0491(9) 0.0521(9) -0.0003(6) 0.0079(6) -0.0115(7)
  O3 0.0264(7) 0.0490(8) 0.0287(7) -0.0010(6) 0.0057(5) 0.0021(6)
  O5 0.0842(14) 0.0430(9) 0.0699(11) 0.0263(9) 0.0423(10) 0.0242(8)
  O6 0.0657(11) 0.0457(9) 0.0397(8) 0.0083(8) 0.0181(7) 0.0137(7)
  O4 0.0309(7) 0.0403(7) 0.0247(6) -0.0061(6) -0.0033(5) 0.0061(5)
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 O3 4_465 2.1268(13) y
  Mn1 O4 4_565 2.1745(13) y
  Mn1 O5 . 2.1874(15) y
  Mn1 N2 . 2.2397(15) y
  Mn1 N1 . 2.2910(15) y
  Mn1 O6 . 2.3010(16) y
  S1 O2 . 1.4308(15) ?
  S1 O1 . 1.4311(14) ?
  S1 N3 . 1.6104(15) ?
  S1 C17 . 1.770(2) ?
  C1 N1 . 1.340(3) ?
  C1 C2 . 1.385(3) ?
  C1 H1A . 0.9300 ?
  C2 C3 . 1.380(3) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.376(3) ?
  C3 H3A . 0.9300 ?
  C4 C5 . 1.387(2) ?
  C4 H4A . 0.9300 ?
  C5 N1 . 1.348(2) ?
  C5 C6 . 1.491(3) ?
  C6 N2 . 1.350(2) ?
  C6 C7 . 1.383(3) ?
  C7 C8 . 1.373(3) ?
  C7 H7A . 0.9300 ?
  C8 C9 . 1.379(3) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.366(3) ?
  C9 H9A . 0.9300 ?
  C10 N2 . 1.335(3) ?
  C10 H10A . 0.9300 ?
  C11 C12 . 1.378(3) ?
  C11 C17 . 1.379(3) ?
  C11 H11B . 0.9300 ?
  C12 C13 . 1.384(3) ?
  C12 H12B . 0.9300 ?
  C13 C15 . 1.386(3) ?
  C13 C14 . 1.513(3) ?
  C14 H14D . 0.9600 ?
  C14 H14E . 0.9600 ?
  C14 H14F . 0.9600 ?
  C15 C16 . 1.388(3) ?
  C15 H15B . 0.9300 ?
  C16 C17 . 1.386(3) ?
  C16 H16B . 0.9300 ?
  C18 N3 . 1.463(2) ?
  C18 C19 . 1.534(2) ?
  C18 C20 . 1.546(2) ?
  C18 H18B . 0.9800 ?
  C19 O4 . 1.235(2) y
  C19 O3 . 1.273(2) y
  C20 C21 . 1.515(2) ?
  C20 H20C . 0.9700 ?
  C20 H20D . 0.9700 ?
  C21 C22 . 1.510(3) ?
  C21 H21C . 0.9700 ?
  C21 H21D . 0.9700 ?
  C22 O6 . 1.242(2) y
  C22 O5 . 1.248(3) y
  N3 H3B . 0.8600 ?
  O3 Mn1 4_565 2.1268(13) ?
  O4 Mn1 4_465 2.1745(13) ?