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#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008327.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_2008327
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  534
_journal_page_last  536
_publ_section_title
;
A one-dimensional coordination polymer of manganese(II) with
N-(2-hydroxyethyl)iminodiacetate: {[Mn(Hheidi)(H~2~O)]^.^H~2~O}~n~
;
loop_
_publ_author_name
  'Liu, Ye-Qi'
  'Wei, Yong-Ge'
  'Liu, Qun'
  'Zhang^*^, Shi-Wei'
  'Shao, Mei-Cheng'
_chemical_formula_sum  'C6 H13 Mn N O7'
_chemical_formula_structural  '{[Mn (H heidi) (H2 O)] . (H2 O)}n'
_chemical_formula_iupac  '[Mn (C6 H9 N O5) (H2 O)], H2 O'
_chemical_formula_weight  266.11
_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  9.782(2)
_cell_length_b  10.283(2)
_cell_length_c  10.497(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1055.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.674
_exptl_crystal_density_meas  1.68(2)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.038
_refine_ls_wR_factor_obs  0.094
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
  Mn 0.80485(5) 0.73760(5) 0.59975(4) 0.0261(2) Uani d . 1 . Mn
  N 0.6804(3) 0.7831(3) 0.7837(3) 0.0253(6) Uani d . 1 . N
  O1 0.3782(3) 0.7641(4) 0.5876(3) 0.0529(9) Uani d . 1 . O
  O2 0.5960(2) 0.7784(3) 0.5352(2) 0.0357(6) Uani d . 1 . O
  O3 0.9360(2) 0.6816(3) 0.7548(2) 0.0328(6) Uani d . 1 . O
  O4 0.9385(3) 0.5916(3) 0.9469(2) 0.0374(7) Uani d . 1 . O
  O6 0.7345(4) 0.5371(3) 0.6065(3) 0.0533(9) Uani d . 1 . O
  O7 0.8243(4) 0.3372(4) 0.7388(5) 0.0674(12) Uani d . 1 . O
  C1 0.5039(3) 0.7692(4) 0.6150(3) 0.0315(7) Uani d . 1 . C
  C2 0.5367(3) 0.7555(6) 0.7557(3) 0.0440(11) Uani d . 1 . C
  H2a 0.4794(3) 0.8148(6) 0.8039(3) 0.080 Uiso calc R 1 . H
  H2b 0.5153(3) 0.6677(6) 0.7830(3) 0.080 Uiso calc R 1 . H
  C3 0.8813(3) 0.6555(3) 0.8617(3) 0.0262(7) Uani d . 1 . C
  C4 0.7344(4) 0.6999(5) 0.8853(3) 0.0364(9) Uani d . 1 . C
  H4a 0.6763(4) 0.6239(5) 0.8935(3) 0.080 Uiso calc R 1 . H
  H4b 0.7307(4) 0.7471(5) 0.9652(3) 0.080 Uiso calc R 1 . H
  C5 0.6974(7) 0.9210(4) 0.8095(5) 0.0622(15) Uani d . 1 . C
  H5a1 0.7565 0.9323 0.8812 0.080 Uiso d P 0.361(13) . H
  H5a2 0.6088 0.9568 0.8336 0.080 Uiso d P 0.361(13) . H
  H5b1 0.6769 0.9369 0.8982 0.080 Uiso d P 0.639(13) . H
  H5b2 0.6293 0.9688 0.7610 0.080 Uiso d P 0.639(13) . H
  C6a 0.7514(17) 1.0008(13) 0.6976(16) 0.050(4) Uani d P 0.361(13) . C
  H6a1 0.7973 1.0745 0.7353 0.080 Uiso d P 0.361(13) . H
  H6a2 0.6743 1.0327 0.6531 0.080 Uiso d P 0.361(13) . H
  C6b 0.8275(9) 0.9739(7) 0.7810(8) 0.048(2) Uani d P 0.639(13) . C
  H6b1 0.8938 0.9350 0.8368 0.080 Uiso d P 0.639(13) . H
  H6b2 0.8267 1.0656 0.7953 0.080 Uiso d P 0.639(13) . H
  O5a 0.844(2)  0.942(2)  0.6106(17) 0.032(3) Uani d P 0.361(13) . O
  O5b 0.8583(14) 0.9432(13) 0.6529(9) 0.040(2) Uani d P 0.639(13) . O
  H1 0.925(5)  0.974(5)  0.629(6)  0.038(13) Uiso d . 1 . H
  H2 0.766(5)  0.470(5)  0.644(5)  0.046(15) Uiso d . 1 . H
  H3 0.650(6)  0.503(7)  0.543(8)  0.11(2)  Uiso d . 1 . H
  H4 0.899(9)  0.304(9)  0.713(9)  0.13(4)  Uiso d . 1 . H
  H5 0.762(6)  0.311(6)  0.785(6)  0.053(16) Uiso 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
  Mn 0.0256(3) 0.0395(3) 0.0132(3) -0.0007(2) 0.0009(2) 0.0015(2)
  N 0.0257(13) 0.0362(14) 0.0141(12) 0.0039(12) -0.0012(11) -0.0005(11)
  O1 0.0263(12) 0.111(3) 0.0209(13) 0.005(2) -0.0074(10) -0.003(2)
  O2 0.0307(12) 0.062(2) 0.0142(11) 0.0045(13) 0.0001(9) 0.0040(13)
  O3 0.0257(11) 0.053(2) 0.0193(12) 0.0018(11) 0.0024(10) 0.0070(11)
  O4 0.0387(14) 0.051(2) 0.0221(13) 0.0111(13) 0.0007(11) 0.0088(13)
  O6 0.074(2) 0.0358(14) 0.050(2) -0.0028(15) -0.030(2) -0.001(2)
  O7 0.043(2) 0.079(2) 0.080(3) 0.019(2) 0.017(2) 0.046(2)
  C1 0.0250(15) 0.049(2) 0.020(2) 0.0037(15) -0.0022(13) 0.000(2)
  C2 0.022(2) 0.092(4) 0.018(2) 0.002(2) -0.0023(13) 0.003(2)
  C3 0.0263(15) 0.036(2) 0.0159(15) -0.0008(15) -0.0011(13) 0.0003(14)
  C4 0.028(2) 0.063(2) 0.018(2) 0.004(2) 0.0003(14) 0.012(2)
  C5 0.109(4) 0.038(2) 0.039(3) -0.001(3) 0.019(3) -0.016(2)
  C6a 0.058(8) 0.039(5) 0.053(9) 0.006(5) 0.012(7) -0.008(6)
  C6b 0.056(5) 0.045(4) 0.042(4) -0.012(3) 0.012(4) -0.018(3)
  O5a 0.038(6) 0.039(5) 0.020(9) -0.003(4) 0.009(6) 0.006(7)
  O5b 0.053(4) 0.048(3) 0.018(5) -0.026(3) 0.007(4) -0.001(4)
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 O1 4_566 2.093(3) yes
  Mn O5a . 2.14(2) yes
  Mn O3 . 2.151(3) yes
  Mn O6 . 2.175(3) yes
  Mn O2 . 2.192(3) yes
  Mn O5b . 2.248(12) yes
  Mn N . 2.330(3) yes
  N C5 . 1.454(5) ?
  N C2 . 1.464(4) ?
  N C4 . 1.465(4) ?
  O1 C1 . 1.264(4) ?
  O1 Mn 4_466 2.093(3) ?
  O2 C1 . 1.234(4) ?
  O3 C3 . 1.271(4) ?
  O4 C3 . 1.243(4) ?
  C1 C2 . 1.518(5) ?
  C3 C4 . 1.528(5) ?
  C5 C6b . 1.416(9) ?
  C5 C6a . 1.53(2) ?
  C6a O5a . 1.42(2) ?
  C6b O5b . 1.414(11) ?