#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008805.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_2008805
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1218
_journal_page_last  1220
_publ_section_title
;
{4,4'-Dimethyl-6,6'-bis(morpholinomethyl)-2,2'-[1,3-
propanediylbis(nitrilomethylidene)]diphenolato-O,N,N',O'}manganese(II)
diperchlorate monohydrate
;
loop_
_publ_author_name
  'R. Thirumurugan'
  'S. Shanmuga Sundara Raj'
  'G. Shanmugam'
  'Hoong-Kun Fun'
  'J. Manonmani'
  'M. Kandaswamy'
_chemical_formula_sum  'C28 H38 Cl2 Mn N4 O13'
_chemical_formula_iupac  '[Mn C28 H36 N4 O4] , 2Cl O4 , H2O'
_chemical_formula_weight  764.46
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.91620(10)
_cell_length_b  9.67640(10)
_cell_length_c  20.07660(10)
_cell_angle_alpha  78.5360(10)
_cell_angle_beta  81.5200(10)
_cell_angle_gamma  83.9220(10)
_cell_volume  1673.79(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.517
_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 0.61612(6) 1.21147(5) 0.15416(2) 0.0315(2) Uani d . 1 . . Mn
  O2 0.5121(3) 1.0725(3) 0.22175(14) 0.0503(7) Uani d . 1 . . O
  O3 0.6056(3) 1.3318(3) 0.22060(14) 0.0505(7) Uani d . 1 . . O
  N4 0.7235(5) 1.3428(4) 0.08281(19) 0.0562(9) Uani d . 1 . . N
  N5 0.6670(4) 1.0846(4) 0.08844(19) 0.0561(9) Uani d . 1 . . N
  C6 0.4617(5) 0.9560(4) 0.2089(2) 0.0461(9) Uani d . 1 . . C
  C7 0.3565(5) 0.8830(4) 0.2591(2) 0.0468(9) Uani d . 1 . . C
  C8 0.2976(5) 0.7624(4) 0.2493(2) 0.0530(10) Uani d . 1 . . C
  H8 0.2266 0.7177 0.2832 0.064 Uiso calc R 1 . . H
  C9 0.3424(6) 0.7066(5) 0.1898(3) 0.0570(11) Uani d . 1 . . C
  C10 0.4464(5) 0.7783(5) 0.1404(2) 0.0535(10) Uani d . 1 . . C
  C11 0.5057(5) 0.9018(4) 0.1483(2) 0.0481(9) Uani d . 1 . . C
  C12 0.2791(7) 0.5750(6) 0.1797(3) 0.0766(15) Uani d . 1 . . C
  H12A 0.2094 0.5406 0.2193 0.115 Uiso calc R 1 . . H
  H12B 0.3608 0.5039 0.1734 0.115 Uiso calc R 1 . . H
  H12C 0.2267 0.5968 0.1399 0.115 Uiso calc R 1 . . H
  C13 0.3020(5) 0.9427(5) 0.3223(2) 0.0519(10) Uani d . 1 . . C
  H13A 0.3872 0.9455 0.3469 0.062 Uiso calc R 1 . . H
  H13B 0.2295 0.8827 0.3522 0.062 Uiso calc R 1 . . H
  N14 0.2275(4) 1.0904(4) 0.30326(18) 0.0478(8) Uani d . 1 . . N
  H14 0.2939 1.1411 0.2713 0.057 Uiso calc R 1 . . H
  C15 0.0846(5) 1.0919(5) 0.2728(2) 0.0559(10) Uani d . 1 . . C
  H15A 0.0149 1.0313 0.3041 0.067 Uiso calc R 1 . . H
  H15B 0.1074 1.0557 0.2304 0.067 Uiso calc R 1 . . H
  C16 0.0112(8) 1.2417(6) 0.2587(3) 0.0780(16) Uani d . 1 . . C
  H16A 0.0775 1.2998 0.2241 0.094 Uiso calc R 1 . . H
  H16B -0.0840 1.2411 0.2407 0.094 Uiso calc R 1 . . H
  O17 -0.0172(5) 1.3012(4) 0.3190(2) 0.0835(12) Uani d . 1 . . O
  C18 0.1208(8) 1.3064(6) 0.3445(3) 0.0740(15) Uani d . 1 . . C
  C19 0.1971(6) 1.1613(6) 0.3638(3) 0.0617(12) Uani d . 1 . . C
  H19A 0.1324 1.1057 0.4002 0.074 Uiso calc R 1 . . H
  H19B 0.2921 1.1680 0.3807 0.074 Uiso calc R 1 . . H
  C20 0.6108(5) 0.9662(5) 0.0918(2) 0.0554(10) Uani d . 1 . . C
  C21 0.7763(7) 1.1416(6) 0.0296(3) 0.0738(15) Uani d . 1 . . C
  H21A 0.7631 1.1042 -0.0104 0.089 Uiso calc R 1 . . H
  H21B 0.8796 1.1149 0.0398 0.089 Uiso calc R 1 . . H
  C22 0.7472(7) 1.2986(6) 0.0162(2) 0.0697(14) Uani d . 1 . . C
  H22A 0.8335 1.3421 -0.0124 0.084 Uiso calc R 1 . . H
  H22B 0.6578 1.3266 -0.0071 0.084 Uiso calc R 1 . . H
  C23 0.7854(5) 1.4526(5) 0.0901(2) 0.0512(9) Uani d . 1 . . C
  H23 0.8472 1.4984 0.0525 0.061 Uiso calc R 1 . . H
  C24 0.7658(5) 1.5093(4) 0.1518(2) 0.0459(9) Uani d . 1 . . C
  C25 0.8386(5) 1.6325(5) 0.1491(2) 0.0523(10) Uani d . 1 . . C
  C26 0.8220(5) 1.7033(5) 0.2031(2) 0.0543(10) Uani d . 1 . . C
  C27 0.7243(5) 1.6488(5) 0.2609(2) 0.0526(10) Uani d . 1 . . C
  H27 0.7065 1.6972 0.2974 0.063 Uiso calc R 1 . . H
  C28 0.6527(5) 1.5267(4) 0.2668(2) 0.0461(9) Uani d . 1 . . C
  C29 0.6729(4) 1.4496(4) 0.2128(2) 0.0444(8) Uani d . 1 . . C
  C30 0.9029(7) 1.8347(6) 0.1991(3) 0.0738(15) Uani d . 1 . . C
  H30A 0.8775 1.8686 0.2415 0.111 Uiso calc R 1 . . H
  H30B 0.8719 1.9063 0.1622 0.111 Uiso calc R 1 . . H
  H30C 1.0109 1.8126 0.1911 0.111 Uiso calc R 1 . . H
  C31 0.5464(5) 1.4775(5) 0.3300(2) 0.0491(9) Uani d . 1 . . C
  N32 0.6218(4) 1.3814(4) 0.38678(17) 0.0484(8) Uani d . 1 . . N
  H32 0.6706 1.3055 0.3701 0.058 Uiso calc R 1 . . H
  C33 0.7354(5) 1.4526(5) 0.4135(2) 0.0537(10) Uani d . 1 . . C
  H33A 0.6881 1.5403 0.4261 0.064 Uiso calc R 1 . . H
  H33B 0.8196 1.4753 0.3777 0.064 Uiso calc R 1 . . H
  C34 0.7942(6) 1.3592(7) 0.4747(3) 0.0721(14) Uani d . 1 . . C
  H34A 0.8493 1.2752 0.4611 0.087 Uiso calc R 1 . . H
  H34B 0.8644 1.4091 0.4920 0.087 Uiso calc R 1 . . H
  O35 0.6733(5) 1.3187(5) 0.52753(18) 0.0801(11) Uani d . 1 . . O
  C36 0.5767(7) 1.2424(7) 0.5044(3) 0.0808(16) Uani d . 1 . . C
  H36A 0.4980 1.2108 0.5415 0.097 Uiso calc R 1 . . H
  H36B 0.6332 1.1593 0.4905 0.097 Uiso calc R 1 . . H
  C37 0.5035(6) 1.3299(6) 0.4443(2) 0.0669(13) Uani d . 1 . . C
  H37A 0.4373 1.2728 0.4289 0.080 Uiso calc R 1 . . H
  H37B 0.4420 1.4101 0.4589 0.080 Uiso calc R 1 . . H
  O1W 0.6297(6) 1.1221(4) 0.3459(2) 0.0842(12) Uani d . 1 . . O
  Cl1 0.76329(17) 0.74912(15) -0.07659(7) 0.0721(4) Uani d . 1 . . Cl
  O38 0.8215(12) 0.8821(8) -0.0879(5) 0.197(4) Uani d . 1 . . O
  O39 0.6885(6) 0.7504(6) -0.1349(3) 0.1080(16) Uani d . 1 . . O
  O40 0.8781(6) 0.6401(7) -0.0738(3) 0.1196(19) Uani d . 1 . . O
  O41 0.6550(8) 0.7280(9) -0.0184(3) 0.154(3) Uani d . 1 . . O
  Cl2 0.87156(17) 0.80388(17) 0.43142(7) 0.0781(4) Uani d . 1 . . Cl
  O42 0.7547(6) 0.8416(5) 0.3886(3) 0.1036(15) Uani d . 1 . . O
  O43 0.8280(5) 0.7074(5) 0.4908(2) 0.0939(14) Uani d . 1 . . O
  O44 0.9445(11) 0.9095(8) 0.4430(4) 0.176(4) Uani d . 1 . . O
  O45 0.9884(7) 0.7255(10) 0.3908(3) 0.156(3) Uani d . 1 . . O
  H10 0.492(5) 0.753(5) 0.095(2) 0.051(12) Uiso d . 1 . . H
  H18A 0.168(8) 1.363(8) 0.306(4) 0.10(2) Uiso d . 1 . . H
  H18B 0.096(6) 1.341(6) 0.388(3) 0.076(16) Uiso d . 1 . . H
  H20 0.628(5) 0.909(5) 0.055(2) 0.053(12) Uiso d . 1 . . H
  H25 0.912(6) 1.657(6) 0.108(3) 0.076(16) Uiso d . 1 . . H
  H31A 0.507(5) 1.549(5) 0.347(2) 0.047(12) Uiso d . 1 . . H
  H31B 0.479(6) 1.432(6) 0.322(3) 0.062(15) 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
  Mn1 0.0381(3) 0.0343(3) 0.0225(3) -0.0061(2) 0.00064(19) -0.00840(19)
  O2 0.0593(17) 0.0506(16) 0.0430(15) -0.0107(13) -0.0016(13) -0.0138(12)
  O3 0.0599(17) 0.0511(16) 0.0417(14) -0.0136(13) -0.0009(12) -0.0106(12)
  N4 0.065(2) 0.063(2) 0.0417(18) -0.0124(18) -0.0007(16) -0.0137(16)
  N5 0.060(2) 0.061(2) 0.049(2) -0.0110(17) 0.0040(17) -0.0174(17)
  C6 0.050(2) 0.040(2) 0.049(2) 0.0011(16) -0.0096(17) -0.0093(16)
  C7 0.049(2) 0.042(2) 0.047(2) -0.0016(16) -0.0057(17) -0.0038(16)
  C8 0.059(2) 0.043(2) 0.055(2) -0.0040(18) -0.0118(19) -0.0008(18)
  C9 0.066(3) 0.041(2) 0.066(3) -0.0013(19) -0.024(2) -0.0060(19)
  C10 0.063(3) 0.048(2) 0.052(2) 0.0017(19) -0.013(2) -0.0134(19)
  C11 0.051(2) 0.046(2) 0.050(2) -0.0010(17) -0.0082(18) -0.0127(17)
  C12 0.099(4) 0.052(3) 0.085(4) -0.020(3) -0.023(3) -0.011(3)
  C13 0.056(2) 0.051(2) 0.047(2) -0.0077(18) -0.0065(18) -0.0024(18)
  N14 0.0500(18) 0.0465(18) 0.0463(18) -0.0120(14) 0.0033(14) -0.0098(14)
  C15 0.058(2) 0.062(3) 0.050(2) -0.004(2) -0.0054(19) -0.015(2)
  C16 0.096(4) 0.079(4) 0.056(3) 0.023(3) -0.014(3) -0.020(3)
  O17 0.095(3) 0.085(3) 0.070(2) 0.029(2) -0.007(2) -0.033(2)
  C18 0.090(4) 0.063(3) 0.071(4) -0.009(3) 0.009(3) -0.030(3)
  C19 0.060(3) 0.074(3) 0.057(3) -0.015(2) 0.001(2) -0.029(2)
  C20 0.062(3) 0.059(3) 0.049(2) -0.007(2) -0.0004(19) -0.022(2)
  C21 0.083(3) 0.086(4) 0.055(3) -0.023(3) 0.021(3) -0.032(3)
  C22 0.089(4) 0.082(3) 0.041(2) -0.027(3) 0.007(2) -0.020(2)
  C23 0.056(2) 0.051(2) 0.044(2) -0.0085(18) -0.0005(18) -0.0053(17)
  C24 0.046(2) 0.047(2) 0.044(2) -0.0027(16) -0.0072(16) -0.0063(16)
  C25 0.049(2) 0.053(2) 0.053(2) -0.0076(18) -0.0084(19) -0.0018(19)
  C26 0.059(2) 0.046(2) 0.061(3) -0.0043(18) -0.022(2) -0.0064(19)
  C27 0.059(2) 0.050(2) 0.054(2) 0.0007(19) -0.019(2) -0.0140(19)
  C28 0.050(2) 0.049(2) 0.043(2) 0.0000(17) -0.0141(17) -0.0123(17)
  C29 0.045(2) 0.046(2) 0.043(2) -0.0008(16) -0.0111(16) -0.0073(16)
  C30 0.083(4) 0.062(3) 0.084(4) -0.021(3) -0.028(3) -0.011(3)
  C31 0.047(2) 0.062(3) 0.044(2) -0.004(2) -0.0082(17) -0.0217(19)
  N32 0.0512(19) 0.054(2) 0.0412(17) -0.0038(15) -0.0018(14) -0.0163(15)
  C33 0.051(2) 0.065(3) 0.046(2) -0.0077(19) -0.0053(18) -0.0113(19)
  C34 0.059(3) 0.096(4) 0.057(3) -0.006(3) -0.010(2) -0.002(3)
  O35 0.074(2) 0.117(3) 0.0470(18) -0.015(2) -0.0096(17) -0.0040(19)
  C36 0.086(4) 0.095(4) 0.057(3) -0.026(3) -0.001(3) 0.001(3)
  C37 0.063(3) 0.088(4) 0.051(3) -0.028(3) 0.005(2) -0.014(2)
  O1W 0.127(3) 0.068(2) 0.065(2) -0.005(2) -0.031(2) -0.0166(18)
  Cl1 0.0828(9) 0.0730(8) 0.0592(7) 0.0083(6) -0.0086(6) -0.0173(6)
  O38 0.255(10) 0.116(5) 0.249(10) -0.060(6) -0.091(8) -0.038(6)
  O39 0.124(4) 0.120(4) 0.086(3) 0.011(3) -0.035(3) -0.031(3)
  O40 0.090(3) 0.138(5) 0.106(4) 0.038(3) -0.002(3) 0.003(3)
  O41 0.127(5) 0.229(8) 0.087(4) 0.035(5) 0.018(3) -0.033(4)
  Cl2 0.0794(9) 0.0930(10) 0.0622(7) -0.0430(7) -0.0166(6) 0.0092(7)
  O42 0.132(4) 0.091(3) 0.098(3) -0.004(3) -0.054(3) -0.015(3)
  O43 0.092(3) 0.111(4) 0.073(3) -0.036(3) -0.005(2) 0.007(2)
  O44 0.271(9) 0.155(6) 0.128(5) -0.141(6) -0.056(6) 0.002(4)
  O45 0.106(4) 0.235(8) 0.113(5) 0.008(5) 0.025(4) -0.035(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 O2 . 1.918(3) yes
  Mn1 O3 . 1.924(3) yes
  Mn1 N4 . 1.927(4) yes
  Mn1 N5 . 1.950(4) yes
  O2 C6 . 1.341(5) yes
  O3 C29 . 1.315(5) yes
  N4 C23 . 1.291(6) yes
  N4 C22 . 1.463(6) ?
  N5 C20 . 1.284(6) yes
  N5 C21 . 1.471(6) ?
  C6 C7 . 1.405(6) ?
  C6 C11 . 1.406(6) ?
  C7 C8 . 1.388(6) ?
  C7 C13 . 1.494(6) ?
  C8 C9 . 1.395(7) ?
  C9 C10 . 1.384(7) ?
  C9 C12 . 1.507(6) ?
  C10 C11 . 1.402(6) ?
  C11 C20 . 1.443(6) ?
  C13 N14 . 1.512(5) ?
  N14 C15 . 1.490(6) ?
  N14 C19 . 1.489(5) ?
  C15 C16 . 1.516(7) ?
  C16 O17 . 1.421(6) ?
  O17 C18 . 1.410(8) ?
  C18 C19 . 1.498(8) ?
  C21 C22 . 1.491(8) ?
  C23 C24 . 1.432(6) ?
  C24 C25 . 1.405(6) ?
  C24 C29 . 1.428(6) ?
  C25 C26 . 1.375(7) ?
  C26 C27 . 1.394(7) ?
  C26 C30 . 1.510(6) ?
  C27 C28 . 1.378(6) ?
  C28 C29 . 1.414(5) ?
  C28 C31 . 1.496(6) ?
  C31 N32 . 1.512(6) ?
  N32 C37 . 1.490(5) ?
  N32 C33 . 1.497(5) ?
  C33 C34 . 1.500(7) ?
  C34 O35 . 1.424(6) ?
  O35 C36 . 1.375(7) ?
  C36 C37 . 1.519(8) ?
  Cl1 O41 . 1.398(6) ?
  Cl1 O40 . 1.389(5) ?
  Cl1 O38 . 1.402(7) ?
  Cl1 O39 . 1.428(5) ?
  Cl2 O44 . 1.342(6) ?
  Cl2 O43 . 1.393(4) ?
  Cl2 O42 . 1.420(5) ?
  Cl2 O45 . 1.467(7) ?
_cod_database_code 2008805