#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012826.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_2012826
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m401
_journal_page_last  m403
_publ_section_title
;
Tetraaqua(1,10-phenanthroline-\k^2^N,N')manganese(II) sulfate dihydrate
;
loop_
_publ_author_name
  'Ma, Chengbing'
  'Chen, Feng'
  'Zhang, Xiaofeng'
  'Chen,Changneng'
  'Liu, Qiutian'
_chemical_name_common  'C12 H20 Mn N2 O10 S'
_chemical_formula_moiety  'C12 H20 Mn N2 O10 S'
_chemical_formula_sum  'C12 H20 Mn N2 O10 S'
_chemical_formula_iupac  '[Mn (C12 H8 N2) (H2 O)4] S O4, 2H2 O'
_chemical_formula_weight  439.30
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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'
  '-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  8.8713(2)
_cell_length_b  18.51160(10)
_cell_length_c  22.1042(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3630.00(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.608
_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
  Mn 0.36570(5) 0.08805(2) 0.41472(2) 0.03364(17) Uani d . 1 . . Mn
  S -0.08896(9) 0.15599(4) 0.53212(4) 0.0362(2) Uani d . 1 . . S
  O1 0.2360(3) 0.03679(12) 0.48810(11) 0.0446(6) Uani d D 1 . . O
  H1B 0.169(3) 0.0592(16) 0.5080(14) 0.049(11) Uiso d D 1 . . H
  H1C 0.211(4) -0.010(2) 0.4900(16) 0.065(12) Uiso d D 1 . . H
  O2 0.5138(3) -0.00549(12) 0.42446(11) 0.0434(6) Uani d D 1 . . O
  H2B 0.580(3) -0.0148(18) 0.4495(12) 0.045(11) Uiso d D 1 . . H
  H2C 0.488(5) -0.0445(14) 0.4087(17) 0.084(15) Uiso d D 1 . . H
  O3 0.5251(3) 0.14582(12) 0.47018(12) 0.0485(6) Uani d D 1 . . O
  H3B 0.510(4) 0.1880(12) 0.4819(16) 0.065(12) Uiso d D 1 . . H
  H3C 0.617(2) 0.1366(18) 0.4763(16) 0.053(12) Uiso d D 1 . . H
  O4 0.2152(3) 0.17896(11) 0.42469(11) 0.0418(6) Uani d D 1 . . O
  H4A 0.255(5) 0.2189(14) 0.4215(18) 0.083(15) Uiso d D 1 . . H
  H4B 0.138(3) 0.186(2) 0.4457(15) 0.064(13) Uiso d D 1 . . H
  O5 -0.1870(3) 0.10564(11) 0.49917(11) 0.0507(6) Uani d . 1 . . O
  O6 -0.0406(3) 0.21407(10) 0.49052(10) 0.0477(6) Uani d . 1 . . O
  O7 0.0444(2) 0.11723(11) 0.55429(11) 0.0489(6) Uani d . 1 . . O
  O8 -0.1713(3) 0.18740(11) 0.58315(10) 0.0462(6) Uani d . 1 . . O
  O9 0.2042(4) -0.29638(17) 0.59680(14) 0.0622(7) Uani d D 1 . . O
  H9B 0.181(5) -0.266(2) 0.5709(17) 0.098(19) Uiso d D 1 . . H
  H9C 0.276(4) -0.322(2) 0.585(2) 0.11(2) Uiso d D 1 . . H
  O10 0.4462(3) -0.13067(13) 0.37012(12) 0.0526(7) Uani d D 1 . . O
  H10B 0.364(3) -0.1478(18) 0.3807(17) 0.058(12) Uiso d D 1 . . H
  H10C 0.517(3) -0.1578(17) 0.3807(17) 0.064(13) Uiso d D 1 . . H
  N1 0.4532(3) 0.14220(13) 0.32942(12) 0.0395(6) Uani d . 1 . . N
  N2 0.2607(3) 0.02928(13) 0.33596(11) 0.0393(6) Uani d . 1 . . N
  C1 0.5427(4) 0.19903(18) 0.32636(17) 0.0527(9) Uani d . 1 . . C
  H1A 0.5766 0.2192 0.3624 0.063 Uiso calc R 1 . . H
  C2 0.5894(5) 0.2305(2) 0.2722(2) 0.0665(11) Uani d . 1 . . C
  H2A 0.6524 0.2706 0.2723 0.080 Uiso calc R 1 . . H
  C3 0.5416(5) 0.2017(2) 0.21981(19) 0.0653(12) Uani d . 1 . . C
  H3A 0.5717 0.2222 0.1834 0.078 Uiso calc R 1 . . H
  C4 0.4469(4) 0.1412(2) 0.21946(16) 0.0544(10) Uani d . 1 . . C
  C5 0.3928(5) 0.1063(3) 0.16657(18) 0.0749(13) Uani d . 1 . . C
  H5A 0.4202 0.1243 0.1288 0.090 Uiso calc R 1 . . H
  C6 0.3043(5) 0.0490(3) 0.16963(18) 0.0757(13) Uani d . 1 . . C
  H6A 0.2728 0.0271 0.1339 0.091 Uiso calc R 1 . . H
  C7 0.2553(4) 0.0194(2) 0.22651(17) 0.0560(10) Uani d . 1 . . C
  C8 0.1618(5) -0.0402(2) 0.2323(2) 0.0747(14) Uani d . 1 . . C
  H8A 0.1290 -0.0644 0.1978 0.090 Uiso calc R 1 . . H
  C9 0.1174(5) -0.0639(2) 0.2878(2) 0.0704(13) Uani d . 1 . . C
  H9A 0.0542 -0.1037 0.2917 0.085 Uiso calc R 1 . . H
  C10 0.1696(4) -0.02653(17) 0.33916(17) 0.0529(10) Uani d . 1 . . C
  H10A 0.1381 -0.0421 0.3771 0.063 Uiso calc R 1 . . H
  C11 0.3055(4) 0.05242(17) 0.28009(14) 0.0412(8) Uani d . 1 . . C
  C12 0.4046(4) 0.11317(17) 0.27664(14) 0.0397(8) 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
  Mn 0.0394(3) 0.0282(2) 0.0333(3) -0.0010(2) -0.0008(2) -0.00077(19)
  S 0.0338(5) 0.0247(4) 0.0502(5) 0.0001(3) 0.0057(4) -0.0004(3)
  O1 0.0486(16) 0.0272(12) 0.0579(15) 0.0001(11) 0.0168(12) -0.0019(11)
  O2 0.0438(16) 0.0355(13) 0.0507(16) 0.0067(11) -0.0067(12) -0.0005(11)
  O3 0.0449(16) 0.0363(13) 0.0643(16) 0.0044(12) -0.0165(13) -0.0145(12)
  O4 0.0381(15) 0.0295(12) 0.0578(15) -0.0012(11) 0.0081(12) 0.0005(11)
  O5 0.0485(15) 0.0319(11) 0.0716(17) -0.0051(10) -0.0082(13) -0.0050(11)
  O6 0.0542(15) 0.0315(11) 0.0574(14) -0.0043(11) 0.0150(12) 0.0018(10)
  O7 0.0370(14) 0.0446(12) 0.0651(16) 0.0083(11) 0.0001(12) -0.0003(11)
  O8 0.0491(15) 0.0337(11) 0.0558(14) 0.0064(10) 0.0200(12) -0.0001(10)
  O9 0.0520(19) 0.0641(18) 0.070(2) -0.0025(15) 0.0018(16) 0.0003(16)
  O10 0.0516(19) 0.0411(14) 0.0651(17) 0.0010(14) 0.0095(15) 0.0047(12)
  N1 0.0389(17) 0.0377(14) 0.0419(15) 0.0013(12) 0.0030(13) 0.0022(12)
  N2 0.0408(17) 0.0333(13) 0.0436(16) 0.0029(12) -0.0068(13) -0.0017(12)
  C1 0.052(2) 0.0440(19) 0.062(2) -0.0037(18) 0.0074(19) 0.0029(18)
  C2 0.065(3) 0.058(2) 0.077(3) -0.002(2) 0.019(2) 0.019(2)
  C3 0.058(3) 0.075(3) 0.063(3) 0.014(2) 0.021(2) 0.029(2)
  C4 0.048(2) 0.073(3) 0.042(2) 0.019(2) 0.0055(18) 0.0073(19)
  C5 0.069(3) 0.117(4) 0.039(2) 0.024(3) 0.002(2) 0.006(2)
  C6 0.076(3) 0.113(4) 0.039(2) 0.023(3) -0.016(2) -0.014(2)
  C7 0.047(2) 0.067(2) 0.054(2) 0.014(2) -0.0168(19) -0.013(2)
  C8 0.072(3) 0.081(3) 0.071(3) 0.014(3) -0.031(2) -0.032(2)
  C9 0.064(3) 0.050(2) 0.098(4) -0.011(2) -0.029(3) -0.013(2)
  C10 0.054(2) 0.0397(18) 0.065(3) -0.0021(18) -0.0127(19) 0.0000(17)
  C11 0.039(2) 0.0482(18) 0.0364(18) 0.0144(16) -0.0076(15) -0.0089(15)
  C12 0.036(2) 0.0463(18) 0.0371(18) 0.0121(16) 0.0000(15) 0.0022(15)
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
  Mn O3 . 2.155(2) yes
  Mn O4 . 2.159(2) yes
  Mn O2 . 2.184(2) yes
  Mn O1 . 2.203(2) yes
  Mn N2 . 2.254(2) yes
  Mn N1 . 2.272(3) yes
  S O8 . 1.464(2) ?
  S O7 . 1.468(2) ?
  S O5 . 1.468(2) ?
  S O6 . 1.478(2) ?
  O1 O5 5_556 2.687(3) ?
  O1 S 5_556 3.826(2) ?
  O1 H1B . 0.846(18) ?
  O1 H1C . 0.89(4) ?
  O2 O1 5_656 3.000(4) ?
  O2 H2B . 0.825(18) ?
  O2 H2C . 0.835(19) ?
  O3 O5 1_655 2.736(3) ?
  O3 O6 4_556 2.797(3) ?
  O3 H3B . 0.832(18) ?
  O3 H3C . 0.842(18) ?
  O4 O8 4_556 2.676(3) ?
  O4 S 4_556 3.642(2) ?
  O4 H4A . 0.823(19) ?
  O4 H4B . 0.835(18) ?
  O9 O6 5_556 2.855(4) ?
  O9 O7 8_655 2.900(4) ?
  O9 H9B . 0.831(19) ?
  O9 H9C . 0.831(19) ?
  O10 O9 4_546 2.757(4) ?
  O10 O8 5_556 2.849(3) ?
  O10 H10B . 0.830(18) ?
  O10 H10C . 0.839(18) ?
  N1 C1 . 1.320(4) ?
  N1 C12 . 1.355(4) ?
  N2 C10 . 1.313(4) ?
  N2 C11 . 1.366(4) ?
  C1 C2 . 1.394(5) ?
  C1 H1A . 0.9300 ?
  C2 C3 . 1.343(6) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.400(5) ?
  C3 H3A . 0.9300 ?
  C4 C12 . 1.417(5) ?
  C4 C5 . 1.419(6) ?
  C5 C6 . 1.322(6) ?
  C5 H5A . 0.9300 ?
  C6 C7 . 1.438(6) ?
  C6 H6A . 0.9300 ?
  C7 C8 . 1.387(6) ?
  C7 C11 . 1.405(4) ?
  C8 C9 . 1.362(6) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.407(5) ?
  C9 H9A . 0.9300 ?
  C10 H10A . 0.9300 ?
  C11 C12 . 1.429(5) ?