#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008229.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_2008229
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  330
_journal_page_last  332
_publ_section_title
;
The first manganese(II) compound with the saccharinate ligand present
both in the complex cation and as the counter-ion:
[Mn(bipy)~2~(sac)(H~2~O)]^+^(sac)^-^
;
loop_
_publ_author_name
  'Dillon, Keith B.'
  'Bilton, Clair'
  'Howard, Judith A. K.'
  'Hoy, Vanessa J.'
  'Deng, Robert M. K.'
  'Sethatho, David T.'
_chemical_formula_moiety  'C27 H22 Mn N5 O4 S1, C7 H4 N1 O3 S1'
_chemical_formula_sum  'C34 H26 Mn N6 O7 S2'
_chemical_formula_iupac
  '[Mn (C10 H8 N2)2 (C7 H4 N S O3) (H2 O)] C7 H4 N S O3'
_chemical_formula_weight  749.67
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.7544(2)
_cell_length_b  31.6493(10)
_cell_length_c  13.2174(4)
_cell_angle_alpha  90.00
_cell_angle_beta  93.0040(10)
_cell_angle_gamma  90.00
_cell_volume  3239.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.537
_refine_ls_R_factor_obs  0.048
_refine_ls_wR_factor_obs  0.079
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mn1 0.51025(9) 0.14976(2) 0.55387(5) 0.0209(2) Uani d . 1 . Mn
  O7 0.3373(4) 0.11991(11) 0.6511(3) 0.0285(9) Uani d . 1 . O
  H7B 0.254(6)  0.1091(14) 0.610(4)  0.034 Uiso d . 1 . H
  H7A 0.360(6)  0.1044(14) 0.709(4)  0.034 Uiso d . 1 . H
  N1 0.3260(5) 0.13952(11) 0.4210(3) 0.0202(10) Uani d . 1 . N
  S1 0.3665(2) 0.15721(4) 0.30777(9) 0.0211(3) Uani d . 1 . S
  O1 0.1267(4) 0.09621(10) 0.4929(2) 0.0297(9) Uani d . 1 . O
  S2 0.4987(2) 0.10020(4) 0.93037(9) 0.0236(3) Uani d . 1 . S
  O2 0.5322(4) 0.14212(9) 0.2781(2) 0.0261(8) Uani d . 1 . O
  C2 0.1847(6) 0.11382(14) 0.4175(4) 0.0198(12) Uani d . 1 . C
  N2 0.6628(5) 0.08938(11) 0.5324(3) 0.0219(10) Uani d . 1 . N
  O3 0.3400(4) 0.20229(9) 0.3012(2) 0.0294(9) Uani d . 1 . O
  N3 0.7233(5) 0.14791(12) 0.6764(3) 0.0231(10) Uani d . 1 . N
  C3 0.1073(6) 0.10765(14) 0.3128(3) 0.0198(12) Uani d . 1 . C
  N4 0.4055(5) 0.21394(12) 0.5934(3) 0.0229(10) Uani d . 1 . N
  O4 0.2229(4) 0.02415(10) 0.7878(3) 0.0338(9) Uani d . 1 . O
  C4 -0.0303(7) 0.0819(2) 0.2832(4) 0.0295(14) Uani d . 1 . C
  H4 -0.087(6)  0.0645(14) 0.329(4)  0.035 Uiso d . 1 . H
  O5 0.4214(4) 0.14132(9) 0.9500(2) 0.0324(9) Uani d . 1 . O
  N5 0.6722(5) 0.19804(12) 0.4777(3) 0.0220(10) Uani d . 1 . N
  C5 -0.0778(7) 0.0798(2) 0.1801(4) 0.0308(14) Uani d . 1 . C
  H5 -0.166(6)  0.0584(14) 0.157(3)  0.037 Uiso d . 1 . H
  O6 0.6852(4) 0.10028(10) 0.9291(2) 0.0306(9) Uani d . 1 . O
  N6 0.4087(5) 0.07888(12) 0.8291(3) 0.0254(10) Uani d . 1 . N
  C6 0.0131(6) 0.1020(2) 0.1092(4) 0.0291(14) Uani d . 1 . C
  H6 -0.018(6)  0.0982(14) 0.039(3)  0.035 Uiso d . 1 . H
  C7 0.1537(7) 0.1274(2) 0.1397(4) 0.0249(13) Uani d . 1 . C
  H7 0.213(6)  0.1406(13) 0.092(3)  0.030 Uiso d . 1 . H
  C8 0.1964(6) 0.12963(14) 0.2419(4) 0.0188(12) Uani d . 1 . C
  C9 0.6242(6) 0.0603(2) 0.4602(4) 0.0263(13) Uani d . 1 . C
  H9 0.544(6)  0.0698(14) 0.410(3)  0.032 Uiso d . 1 . H
  C10 0.6918(7) 0.0198(2) 0.4627(4) 0.0311(14) Uani d . 1 . C
  H10 0.669(6)  0.0017(14) 0.409(4)  0.037 Uiso d . 1 . H
  C11 0.8034(7) 0.0085(2) 0.5429(4) 0.0317(14) Uani d . 1 . C
  H11 0.858(6)  -0.0195(15) 0.543(3)  0.038 Uiso d . 1 . H
  C12 0.8478(7) 0.0383(2) 0.6165(4) 0.0284(14) Uani d . 1 . C
  H12 0.922(6)  0.0303(14) 0.671(4)  0.034 Uiso d . 1 . H
  C13 0.7757(6) 0.07862(14) 0.6094(4) 0.0221(12) Uani d . 1 . C
  C14 0.8237(6) 0.11272(15) 0.6833(4) 0.0226(12) Uani d . 1 . C
  C15 0.9671(6) 0.1104(2) 0.7505(4) 0.0269(13) Uani d . 1 . C
  H15 1.037(6)  0.0832(14) 0.752(3)  0.032 Uiso d . 1 . H
  C16 1.0125(7) 0.1453(2) 0.8096(4) 0.0307(14) Uani d . 1 . C
  H16 1.107(6)  0.1437(14) 0.859(3)  0.037 Uiso d . 1 . H
  C17 0.9107(7) 0.1811(2) 0.8027(4) 0.0330(14) Uani d . 1 . C
  H17 0.943(6)  0.2059(15) 0.843(4)  0.040 Uiso d . 1 . H
  C18 0.7673(7) 0.1810(2) 0.7363(4) 0.0288(13) Uani d . 1 . C
  H18 0.693(6)  0.2055(14) 0.730(3)  0.035 Uiso d . 1 . H
  C19 0.2607(6) 0.2200(2) 0.6447(4) 0.0285(13) Uani d . 1 . C
  H19 0.209(6)  0.1929(14) 0.674(3)  0.034 Uiso d . 1 . H
  C20 0.1862(7) 0.2591(2) 0.6558(4) 0.0344(14) Uani d . 1 . C
  H20 0.088(6)  0.2609(15) 0.695(4)  0.041 Uiso d . 1 . H
  C21 0.2598(7) 0.2937(2) 0.6112(4) 0.0354(15) Uani d . 1 . C
  H21 0.210(6)  0.3212(15) 0.626(4)  0.042 Uiso d . 1 . H
  C22 0.4063(7) 0.2880(2) 0.5583(4) 0.0258(13) Uani d . 1 . C
  H22 0.461(6)  0.3116(14) 0.529(3)  0.031 Uiso d . 1 . H
  C23 0.4788(6) 0.24788(15) 0.5514(3) 0.0211(12) Uani d . 1 . C
  C24 0.6395(6) 0.23912(14) 0.4970(3) 0.0186(11) Uani d . 1 . C
  C25 0.7520(7) 0.2708(2) 0.4688(4) 0.0285(14) Uani d . 1 . C
  H25 0.735(6)  0.2967(14) 0.487(3)  0.034 Uiso d . 1 . H
  C26 0.8998(7) 0.2603(2) 0.4206(4) 0.0319(15) Uani d . 1 . C
  H26 0.970(6)  0.2791(15) 0.406(4)  0.038 Uiso d . 1 . H
  C27 0.9326(7) 0.2185(2) 0.3998(4) 0.0318(14) Uani d . 1 . C
  H27 1.036(6)  0.2102(14) 0.365(3)  0.038 Uiso d . 1 . H
  C28 0.8163(7) 0.1883(2) 0.4297(4) 0.0289(13) Uani d . 1 . C
  H28 0.831(6)  0.1580(14) 0.422(3)  0.035 Uiso d . 1 . H
  C29 0.3098(6) 0.0447(2) 0.8517(4) 0.0254(12) Uani d . 1 . C
  C30 0.3174(6) 0.03506(14) 0.9630(3) 0.0192(12) Uani d . 1 . C
  C31 0.2345(7) 0.0034(2) 1.0138(4) 0.0254(12) Uani d . 1 . C
  H31 0.151(6)  -0.0149(13) 0.975(3)  0.031 Uiso d . 1 . H
  C32 0.2605(7) -0.0001(2) 1.1183(4) 0.0309(14) Uani d . 1 . C
  H32 0.207(6)  -0.0198(14) 1.159(4)  0.037 Uiso d . 1 . H
  C33 0.3714(7) 0.0276(2) 1.1719(4) 0.0289(13) Uani d . 1 . C
  H33 0.379(6)  0.0240(13) 1.252(3)  0.035 Uiso d . 1 . H
  C34 0.4534(7) 0.0601(2) 1.1216(4) 0.0260(13) Uani d . 1 . C
  H34 0.532(6)  0.0787(14) 1.160(3)  0.031 Uiso d . 1 . H
  C35 0.4244(6) 0.06274(14) 1.0181(4) 0.0198(12) Uani d . 1 . C
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 0.0193(4) 0.0189(4) 0.0248(5) 0.0003(4) 0.0022(3) 0.0004(4)
  O7 0.025(2) 0.036(2) 0.024(2) -0.007(2) -0.002(2) 0.010(2)
  N1 0.017(2) 0.024(2) 0.020(2) -0.006(2) 0.001(2) 0.004(2)
  S1 0.0205(7) 0.0217(8) 0.0213(7) -0.0015(6) 0.0039(5) 0.0017(6)
  O1 0.033(2) 0.032(2) 0.024(2) -0.011(2) 0.005(2) 0.002(2)
  S2 0.0248(8) 0.0192(7) 0.0270(8) -0.0006(6) 0.0021(6) 0.0025(6)
  O2 0.015(2) 0.034(2) 0.030(2) -0.002(2) 0.006(2) -0.002(2)
  C2 0.018(3) 0.016(3) 0.025(3) 0.002(2) 0.004(2) 0.000(2)
  N2 0.018(2) 0.020(2) 0.028(3) -0.001(2) 0.003(2) 0.002(2)
  O3 0.032(2) 0.017(2) 0.039(2) -0.004(2) 0.004(2) 0.005(2)
  N3 0.020(2) 0.023(2) 0.027(2) 0.000(2) 0.000(2) -0.003(2)
  C3 0.017(3) 0.021(3) 0.022(3) 0.001(2) -0.001(2) -0.002(2)
  N4 0.023(3) 0.023(2) 0.022(2) 0.001(2) 0.002(2) 0.002(2)
  O4 0.039(2) 0.029(2) 0.032(2) -0.001(2) -0.013(2) -0.003(2)
  C4 0.025(3) 0.030(3) 0.034(4) -0.005(3) 0.003(3) -0.007(3)
  O5 0.038(2) 0.018(2) 0.042(2) 0.002(2) 0.008(2) 0.001(2)
  N5 0.019(2) 0.020(2) 0.028(2) -0.003(2) 0.005(2) -0.002(2)
  C5 0.025(3) 0.026(3) 0.041(4) -0.002(3) 0.000(3) -0.011(3)
  O6 0.022(2) 0.031(2) 0.039(2) -0.004(2) 0.005(2) 0.002(2)
  N6 0.033(3) 0.021(2) 0.022(2) -0.001(2) -0.004(2) 0.005(2)
  C6 0.022(3) 0.042(4) 0.023(3) 0.015(3) -0.007(3) -0.008(3)
  C7 0.020(3) 0.030(3) 0.024(3) 0.003(3) -0.002(2) 0.002(3)
  C8 0.013(3) 0.017(3) 0.027(3) 0.003(2) 0.003(2) -0.005(2)
  C9 0.018(3) 0.025(3) 0.036(4) -0.001(3) 0.000(2) -0.003(3)
  C10 0.036(4) 0.017(3) 0.042(4) 0.001(3) 0.011(3) -0.005(3)
  C11 0.025(3) 0.017(3) 0.054(4) 0.001(3) 0.014(3) 0.006(3)
  C12 0.024(3) 0.025(3) 0.037(4) 0.006(3) 0.009(3) 0.013(3)
  C13 0.021(3) 0.020(3) 0.026(3) -0.001(2) 0.009(2) 0.005(2)
  C14 0.016(3) 0.024(3) 0.028(3) 0.001(2) 0.004(2) 0.004(2)
  C15 0.016(3) 0.032(3) 0.033(3) 0.004(3) 0.002(3) 0.006(3)
  C16 0.017(3) 0.048(4) 0.027(3) 0.000(3) -0.002(2) 0.011(3)
  C17 0.030(4) 0.040(4) 0.029(4) -0.002(3) 0.000(3) 0.001(3)
  C18 0.030(3) 0.023(3) 0.033(3) 0.002(3) -0.001(3) 0.000(3)
  C19 0.021(3) 0.031(3) 0.034(3) 0.001(3) 0.011(3) -0.003(3)
  C20 0.026(3) 0.035(4) 0.043(4) 0.007(3) 0.011(3) 0.003(3)
  C21 0.033(4) 0.034(4) 0.039(4) 0.009(3) 0.002(3) -0.009(3)
  C22 0.031(3) 0.014(3) 0.033(3) 0.003(3) 0.005(3) 0.001(2)
  C23 0.022(3) 0.020(3) 0.021(3) 0.003(2) -0.003(2) -0.004(2)
  C24 0.019(3) 0.017(3) 0.019(3) 0.002(2) 0.000(2) -0.003(2)
  C25 0.038(4) 0.015(3) 0.033(3) -0.004(3) 0.011(3) -0.004(3)
  C26 0.032(4) 0.029(4) 0.035(3) -0.012(3) 0.006(3) 0.001(3)
  C27 0.028(3) 0.031(4) 0.037(4) 0.000(3) 0.008(3) -0.006(3)
  C28 0.027(3) 0.022(3) 0.038(3) -0.001(3) 0.003(3) 0.000(3)
  C29 0.023(3) 0.019(3) 0.034(3) 0.010(3) -0.004(3) 0.003(3)
  C30 0.020(3) 0.014(3) 0.023(3) 0.008(2) 0.001(2) 0.000(2)
  C31 0.024(3) 0.021(3) 0.032(4) -0.002(3) 0.008(2) -0.003(3)
  C32 0.038(4) 0.024(3) 0.032(4) 0.006(3) 0.018(3) 0.007(3)
  C33 0.034(3) 0.031(3) 0.023(3) 0.012(3) 0.005(3) 0.003(3)
  C34 0.025(3) 0.025(3) 0.029(4) 0.005(3) 0.002(3) -0.003(3)
  C35 0.019(3) 0.017(3) 0.024(3) 0.005(2) 0.002(2) 0.003(2)
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 O7 . 2.127(3) yes
  Mn1 N1 . 2.228(4) yes
  Mn1 N5 . 2.249(4) yes
  Mn1 N3 . 2.253(4) yes
  Mn1 N4 . 2.259(4) yes
  Mn1 N2 . 2.273(4) yes
  O7 H7B . 0.89(4) n
  O7 H7A . 0.92(5) n
  N1 C2 . 1.363(5) yes
  N1 S1 . 1.644(4) yes
  S1 O3 . 1.444(3) no
  S1 O2 . 1.443(3) no
  S1 C8 . 1.772(5) no
  O1 C2 . 1.246(5) no
  S2 O6 . 1.447(3) no
  S2 O5 . 1.462(3) no
  S2 N6 . 1.624(4) yes
  S2 C35 . 1.775(5) no
  C2 C3 . 1.493(6) no
  N2 C9 . 1.347(6) no
  N2 C13 . 1.351(5) no
  N3 C18 . 1.346(6) no
  N3 C14 . 1.360(5) no
  C3 C8 . 1.380(6) no
  C3 C4 . 1.383(6) no
  N4 C23 . 1.349(6) no
  N4 C19 . 1.356(6) no
  O4 C29 . 1.238(5) no
  C4 C5 . 1.395(7) no
  C4 H4 . 0.94(5) no
  N5 C28 . 1.349(6) no
  N5 C24 . 1.352(5) no
  C5 C6 . 1.392(7) no
  C5 H5 . 1.00(4) no
  N6 C29 . 1.368(6) yes
  C6 C7 . 1.398(7) no
  C6 H6 . 0.95(4) no
  C7 C8 . 1.376(6) no
  C7 H7 . 0.91(4) no
  C9 C10 . 1.386(7) no
  C9 H9 . 0.94(4) no
  C10 C11 . 1.379(7) no
  C10 H10 . 0.92(4) no
  C11 C12 . 1.385(7) no
  C11 H11 . 0.98(4) no
  C12 C13 . 1.394(6) no
  C12 H12 . 0.93(4) no
  C13 C14 . 1.490(6) no
  C14 C15 . 1.388(6) no
  C15 C16 . 1.390(7) no
  C15 H15 . 1.01(4) no
  C16 C17 . 1.383(7) no
  C16 H16 . 0.96(4) no
  C17 C18 . 1.380(7) no
  C17 H17 . 0.97(4) no
  C18 H18 . 0.97(4) no
  C19 C20 . 1.376(7) no
  C19 H19 . 1.03(4) no
  C20 C21 . 1.381(7) no
  C20 H20 . 0.95(5) no
  C21 C22 . 1.376(7) no
  C21 H21 . 0.98(5) no
  C22 C23 . 1.393(6) no
  C22 H22 . 0.95(4) no
  C23 C24 . 1.496(6) no
  C24 C25 . 1.393(6) no
  C25 C26 . 1.380(7) no
  C25 H25 . 0.86(4) no
  C26 C27 . 1.379(7) no
  C26 H26 . 0.83(5) no
  C27 C28 . 1.385(7) no
  C27 H27 . 0.98(5) no
  C28 H28 . 0.97(4) no
  C29 C30 . 1.500(6) no
  C30 C31 . 1.382(6) no
  C30 C35 . 1.387(6) no
  C31 C32 . 1.390(7) no
  C31 H31 . 0.99(4) no
  C32 C33 . 1.395(7) no
  C32 H32 . 0.93(5) no
  C33 C34 . 1.394(7) no
  C33 H33 . 1.06(4) no
  C34 C35 . 1.378(6) no
  C34 H34 . 0.97(4) no