data_2010676
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e49
_journal_page_last  e50
_publ_section_title
;
{2-[(3-Aminopropyl)aminopropyliminomethyl]imidazolato-N,N',N'',N'''}-
(methanol-O)copper(II) perchlorate
;
loop_
_publ_author_name
  'Pajunen, Aarne'
  "C\'amara, Fernando"
  'Dominques-Vera, Jose M.'
  'Colacio, Enrique'
_chemical_formula_moiety  'C11 H22 Cu N5 O1 1+, Cl1 O4 1-'
_chemical_formula_sum  'C11 H22 Cl Cu N5 O5'
_chemical_formula_iupac  '[Cu (C10 H18 N5) (C H4 O)] Cl1 O4'
_chemical_formula_weight  403.33
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.488(3)
_cell_length_b  12.475(5)
_cell_length_c  18.176(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.15(3)
_cell_angle_gamma  90.00
_cell_volume  1684.7(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.590
_diffrn_ambient_temperature  193(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
  Cu  .28951(4)  .15313(3)  .408792(18)  .02844(13) Uani d . 1 . . Cu
  Cl  .64242(11)  .16484(7)  .15727(4)  .0410(2) Uani d . 1 . . Cl
  O1  .4630(4)  .1600(2)  .11883(16)  .0595(8) Uani d . 1 . . O
  O2  .6417(5)  .1233(4)  .22867(17)  .0885(12) Uani d . 1 . . O
  O3  .7025(7)  .2693(4)  .1593(4)  .164(3) Uani d . 1 . . O
  O4  .7582(5)  .1006(5)  .1207(2)  .1248(19) Uani d . 1 . . O
  O5  .0315(3)  .24613(18)  .42281(13)  .0408(5) Uani d . 1 . . O
  H5  -.0449  .1966  .4263  .049 Uiso d R 1 . . H
  N1  .2976(3)  .0671(2)  .50190(13)  .0313(5) Uani d . 1 . . N
  N2  .2200(3)  -.0905(2)  .55052(15)  .0361(6) Uani d . 1 . . N
  N3  .1486(3)  .0217(2)  .36674(14)  .0331(5) Uani d . 1 . . N
  N4  .3138(4)  .2136(2)  .30639(14)  .0376(6) Uani d . 1 . . N
  H41  .4135  .1832  .2927  .045 Uiso d R 1 . . H
  N5  .4710(3)  .2559(2)  .46126(15)  .0348(5) Uani d . 1 . . N
  H51  .5789  .2233  .4641  .042 Uiso d R 1 . . H
  H52  .4447  .2621  .5080  .042 Uiso d R 1 . . H
  C1  .3628(4)  .0663(3)  .57553(16)  .0349(6) Uani d . 1 . . C
  H1  .4297  .1219  .6019  .042 Uiso d R 1 . . H
  C2  .3141(4)  -.0299(3)  .60454(17)  .0376(7) Uani d . 1 . . C
  H2  .3420  -.0509  .6549  .045 Uiso d R 1 . . H
  C3  .2147(4)  -.0280(2)  .49006(16)  .0312(6) Uani d . 1 . . C
  C4  .1328(4)  -.0503(2)  .41575(17)  .0341(6) Uani d . 1 . . C
  H4  .0699  -.1153  .4036  .041 Uiso d R 1 . . H
  C5  .0608(4)  .0034(3)  .29100(17)  .0428(8) Uani d . 1 . . C
  H5A  -.0660  .0275  .2872  .051 Uiso d R 1 . . H
  H5B  .0610  -.0743  .2798  .051 Uiso d R 1 . . H
  C6  .1565(5)  .0633(3)  .23499(18)  .0478(9) Uani d . 1 . . C
  H6A  .0937  .0493  .1847  .057 Uiso d R 1 . . H
  H6B  .2806  .0352  .2368  .057 Uiso d R 1 . . H
  C7  .1649(5)  .1833(3)  .24795(18)  .0464(8) Uani d . 1 . . C
  H7A  .1825  .2199  .2010  .056 Uiso d R 1 . . H
  H7B  .0491  .2080  .2629  .056 Uiso d R 1 . . H
  C8  .3449(5)  .3308(3)  .3039(2)  .0488(9) Uani d . 1 . . C
  H8A  .2405  .3684  .3204  .059 Uiso d R 1 . . H
  H8B  .3532  .3523  .2520  .059 Uiso d R 1 . . H
  C9  .5152(5)  .3658(3)  .3522(2)  .0501(9) Uani d . 1 . . C
  H9A  .6146  .3169  .3436  .060 Uiso d R 1 . . H
  H9B  .5481  .4388  .3372  .060 Uiso d R 1 . . H
  C10  .4963(5)  .3666(3)  .4340(2)  .0422(7) Uani d . 1 . . C
  H10A  .6055  .3985  .4619  .051 Uiso d R 1 . . H
  H10B  .3918  .4113  .4427  .051 Uiso d R 1 . . H
  C11  .0275(6)  .3265(4)  .4787(3)  .0766(15) Uani d . 1 . . C
  H11A  -.0939  .3569  .4757  .115 Uiso d R 1 . . H
  H11B  .1134  .3834  .4710  .115 Uiso d R 1 . . H
  H11C  .0601  .2943  .5277  .115 Uiso d R 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
  Cu  .0287(2)  .0305(2)  .0258(2)  .00042(13)  .00220(13)  .00113(13)
  Cl  .0368(4)  .0508(5)  .0348(4)  -.0015(3)  .0016(3)  .0138(3)
  O1  .0416(14)  .082(2)  .0520(16)  -.0041(13)  -.0068(12)  .0200(14)
  O2  .069(2)  .154(4)  .0421(16)  .022(2)  .0056(14)  .040(2)
  O3  .116(4)  .077(3)  .271(7)  -.046(3)  -.086(4)  .075(4)
  O4  .066(2)  .229(6)  .081(3)  .033(3)  .017(2)  -.039(3)
  O5  .0341(11)  .0379(12)  .0520(14)  .0004(9)  .0109(10)  -.0001(10)
  N1  .0317(12)  .0318(12)  .0301(12)  -.0008(10)  .0022(10)  .0002(10)
  N2  .0311(12)  .0358(14)  .0420(14)  .0037(10)  .0073(11)  .0096(11)
  N3  .0283(12)  .0370(13)  .0326(13)  .0036(10)  -.0015(10)  -.0031(10)
  N4  .0355(13)  .0465(15)  .0309(13)  .0036(12)  .0049(10)  .0060(11)
  N5  .0331(13)  .0336(13)  .0373(14)  -.0016(10)  .0032(10)  .0016(11)
  C1  .0360(15)  .0398(16)  .0285(14)  -.0003(13)  .0021(12)  -.0005(12)
  C2  .0350(15)  .0455(18)  .0327(15)  .0070(13)  .0054(12)  .0080(13)
  C3  .0246(13)  .0345(15)  .0344(15)  .0034(11)  .0037(11)  .0020(12)
  C4  .0269(13)  .0337(15)  .0412(16)  -.0002(12)  .0015(12)  -.0043(13)
  C5  .0381(17)  .053(2)  .0342(16)  -.0004(15)  -.0066(13)  -.0086(14)
  C6  .0397(17)  .073(3)  .0296(16)  .0035(17)  .0006(13)  -.0096(16)
  C7  .0437(18)  .064(2)  .0298(16)  .0064(16)  -.0007(13)  .0067(15)
  C8  .057(2)  .047(2)  .0426(19)  .0017(16)  .0072(16)  .0146(15)
  C9  .053(2)  .0439(19)  .055(2)  -.0077(16)  .0146(17)  .0123(16)
  C10  .0417(18)  .0322(16)  .052(2)  -.0032(13)  .0045(15)  .0040(14)
  C11  .054(2)  .068(3)  .114(4)  -.007(2)  .035(3)  -.039(3)
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
  Cu N1 . 1.998(2) yes
  Cu N5 . 2.020(3) yes
  Cu N4 . 2.037(3) yes
  Cu N3 . 2.046(3) yes
  Cu O5 . 2.295(2) yes
  Cl O3 . 1.378(4) ?
  Cl O2 . 1.398(3) ?
  Cl O4 . 1.407(4) ?
  Cl O1 . 1.436(3) ?
  O5 C11 . 1.431(5) ?
  O5 H5 .  .8500 ?
  N1 C3 . 1.345(4) yes
  N1 C1 . 1.366(4) yes
  N2 C3 . 1.344(4) yes
  N2 C2 . 1.364(4) yes
  N3 C4 . 1.281(4) ?
  N3 C5 . 1.468(4) ?
  N4 C8 . 1.482(5) ?
  N4 C7 . 1.490(4) ?
  N4 H41 .  .9000 ?
  N5 C10 . 1.487(4) ?
  N5 H51 .  .9000 ?
  N5 H52 .  .9000 ?
  C1 C2 . 1.378(5) yes
  C1 H1 .  .9500 ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.439(4) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.513(5) ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?
  C6 C7 . 1.516(6) ?
  C6 H6A .  .9900 ?
  C6 H6B .  .9900 ?
  C7 H7A .  .9900 ?
  C7 H7B .  .9899 ?
  C8 C9 . 1.520(6) ?
  C8 H8A .  .9900 ?
  C8 H8B .  .9899 ?
  C9 C10 . 1.510(5) ?
  C9 H9A .  .9900 ?
  C9 H9B .  .9900 ?
  C10 H10A .  .9900 ?
  C10 H10B .  .9900 ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9799 ?