#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014607.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_2014607
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m115
_journal_page_last  m116
_publ_section_title
;
Di-\m-hydroxo-bis{(acetonitrile)[N-benzyl-N-(6-methyl-2-
pyridylmethyl)benzylamine-\k^2^N',N'']copper(II)} diperchlorate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Rojas, Dario'
  "Garc\'ia, Ana Mar\'ia"
  'Manzur, Jorge'
  "Vega, Andr\'es"
_chemical_formula_moiety  'C46 H52 Cu2 N6 O2 2+ , 2Cl O4 -'
_chemical_formula_sum  'C46 H52 Cl2 Cu2 N6 O10'
_chemical_formula_iupac  '[Cu2 (O H)2 (C2 H3 N1)2 (C21 H22 N2)2] (Cl O4)2'
_chemical_formula_weight  1046.94
_symmetry_cell_setting  Monoclinic
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  10.1453(10)
_cell_length_b  20.0868(19)
_cell_length_c  12.0925(12)
_cell_angle_alpha  90.00
_cell_angle_beta  105.193(2)
_cell_angle_gamma  90.00
_cell_volume  2378.2(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  571(2)
_exptl_crystal_density_diffrn  1.462
_diffrn_ambient_temperature  571(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 0.39369(5) -0.00309(2) 0.89022(4) 0.0369(2) Uani d . 1 . . Cu
  O1 0.5473(3) 0.05049(14) 0.9675(2) 0.0431(7) Uani d . 1 . . O
  H1 0.6163 0.0577 0.9285 0.10(2) Uiso d . 1 . . H
  N1 0.2476(4) -0.06543(16) 0.7961(3) 0.0402(8) Uani d . 1 . . N
  C1 0.3294(6) -0.1707(2) 0.8914(5) 0.0691(15) Uani d . 1 . . C
  H1A 0.4164 -0.1487 0.9096 0.104 Uiso calc R 1 . . H
  H1B 0.3387 -0.2145 0.8626 0.104 Uiso calc R 1 . . H
  H1C 0.2973 -0.1740 0.9591 0.104 Uiso calc R 1 . . H
  C2 0.2299(5) -0.1318(2) 0.8028(4) 0.0490(11) Uani d . 1 . . C
  C3 0.1183(6) -0.1628(3) 0.7287(5) 0.0651(15) Uani d . 1 . . C
  H3 0.1071 -0.2086 0.7333 0.078 Uiso calc R 1 . . H
  C4 0.0259(6) -0.1268(3) 0.6500(5) 0.0709(16) Uani d . 1 . . C
  H4 -0.0502 -0.1474 0.6026 0.085 Uiso calc R 1 . . H
  C5 0.0461(5) -0.0597(3) 0.6412(4) 0.0596(14) Uani d . 1 . . C
  H5 -0.0156 -0.0341 0.5874 0.072 Uiso calc R 1 . . H
  C6 0.1585(4) -0.0310(2) 0.7130(4) 0.0430(11) Uani d . 1 . . C
  C7 0.1885(4) 0.0415(2) 0.7032(4) 0.0437(11) Uani d . 1 . . C
  H7A 0.1569 0.0550 0.6237 0.052 Uiso calc R 1 . . H
  H7B 0.1387 0.0672 0.7469 0.052 Uiso calc R 1 . . H
  N2 0.3366(3) 0.05635(16) 0.7457(3) 0.0383(8) Uani d . 1 . . N
  C8 0.4144(5) 0.0414(2) 0.6595(4) 0.0508(12) Uani d . 1 . . C
  H8A 0.5031 0.0629 0.6834 0.061 Uiso calc R 1 . . H
  H8B 0.3661 0.0606 0.5865 0.061 Uiso calc R 1 . . H
  C9 0.4352(5) -0.0315(3) 0.6428(4) 0.0531(12) Uani d . 1 . . C
  C10 0.3506(6) -0.0668(3) 0.5540(5) 0.0709(16) Uani d . 1 . . C
  H10 0.2838 -0.0451 0.4982 0.085 Uiso calc R 1 . . H
  C11 0.3674(8) -0.1363(4) 0.5493(7) 0.096(2) Uani d . 1 . . C
  H11 0.3098 -0.1606 0.4908 0.116 Uiso calc R 1 . . H
  C12 0.4658(9) -0.1681(4) 0.6285(8) 0.098(2) Uani d . 1 . . C
  H12 0.4736 -0.2142 0.6259 0.117 Uiso calc R 1 . . H
  C13 0.5538(7) -0.1326(3) 0.7123(6) 0.0837(19) Uani d . 1 . . C
  H13 0.6249 -0.1542 0.7642 0.100 Uiso calc R 1 . . H
  C14 0.5378(6) -0.0651(3) 0.7204(5) 0.0640(14) Uani d . 1 . . C
  H14 0.5971 -0.0416 0.7790 0.077 Uiso calc R 1 . . H
  C15 0.3537(4) 0.12901(19) 0.7795(4) 0.0434(11) Uani d . 1 . . C
  H15A 0.3144 0.1362 0.8435 0.052 Uiso calc R 1 . . H
  H15B 0.4505 0.1387 0.8058 0.052 Uiso calc R 1 . . H
  C16 0.2899(4) 0.1773(2) 0.6862(4) 0.0437(11) Uani d . 1 . . C
  C17 0.1583(5) 0.2006(2) 0.6742(4) 0.0511(12) Uani d . 1 . . C
  H17 0.1092 0.1866 0.7249 0.061 Uiso calc R 1 . . H
  C18 0.0996(5) 0.2446(2) 0.5868(5) 0.0580(14) Uani d . 1 . . C
  H18 0.0103 0.2589 0.5782 0.070 Uiso calc R 1 . . H
  C19 0.1712(6) 0.2671(2) 0.5136(4) 0.0588(14) Uani d . 1 . . C
  H19 0.1316 0.2971 0.4559 0.071 Uiso calc R 1 . . H
  C20 0.3018(6) 0.2453(2) 0.5256(5) 0.0654(15) Uani d . 1 . . C
  H20 0.3506 0.2601 0.4751 0.078 Uiso calc R 1 . . H
  C21 0.3619(5) 0.2013(2) 0.6121(5) 0.0558(13) Uani d . 1 . . C
  H21 0.4516 0.1877 0.6206 0.067 Uiso calc R 1 . . H
  N3 0.2201(4) 0.0519(2) 0.9695(4) 0.0599(11) Uani d . 1 . . N
  C22 0.1587(5) 0.0594(2) 1.0321(5) 0.0540(13) Uani d . 1 . . C
  C23 0.0792(7) 0.0684(3) 1.1156(6) 0.0842(19) Uani d . 1 . . C
  H23A 0.0011 0.0957 1.0830 0.126 Uiso calc R 1 . . H
  H23B 0.1348 0.0896 1.1829 0.126 Uiso calc R 1 . . H
  H23C 0.0495 0.0258 1.1359 0.126 Uiso calc R 1 . . H
  ClA 0.81252(13) 0.12494(7) 0.80005(13) 0.0693(5) Uani d PD 0.60 A 1 Cl
  O2A 0.7094(8) 0.1640(4) 0.7324(9) 0.116(4) Uiso d PD 0.60 A 1 O
  O3A 0.9310(7) 0.1617(5) 0.8419(11) 0.143(4) Uiso d PD 0.60 A 1 O
  O4A 0.8574(11) 0.0838(5) 0.7248(8) 0.147(4) Uiso d PD 0.60 A 1 O
  O5A 0.7786(10) 0.0821(5) 0.8762(9) 0.114(3) Uiso d P 0.60 A 1 O
  ClB 0.81252(13) 0.12494(7) 0.80005(13) 0.0693(5) Uani d PD 0.40 B 2 Cl
  O2B 0.6926(11) 0.1652(8) 0.7825(17) 0.141(7) Uiso d PD 0.40 B 2 O
  O3B 0.8673(19) 0.1548(9) 0.9098(8) 0.168(7) Uiso d PD 0.40 B 2 O
  O4B 0.910(2) 0.1394(15) 0.737(2) 0.237(11) Uiso d PD 0.40 B 2 O
  O5B 0.7293(16) 0.0725(8) 0.7984(15) 0.131(5) Uiso d P 0.40 B 2 O
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 0.0420(3) 0.0320(3) 0.0337(3) -0.0029(2) 0.0048(2) 0.0042(2)
  O1 0.0433(16) 0.0435(18) 0.0391(17) -0.0092(13) 0.0047(14) 0.0085(14)
  N1 0.052(2) 0.0341(19) 0.037(2) -0.0056(16) 0.0158(17) -0.0031(16)
  C1 0.097(4) 0.035(3) 0.074(4) 0.000(3) 0.020(3) -0.001(3)
  C2 0.068(3) 0.034(2) 0.050(3) -0.008(2) 0.025(2) -0.007(2)
  C3 0.091(4) 0.046(3) 0.067(4) -0.023(3) 0.035(3) -0.018(3)
  C4 0.083(4) 0.061(3) 0.062(4) -0.028(3) 0.007(3) -0.018(3)
  C5 0.060(3) 0.068(3) 0.046(3) -0.017(3) 0.004(2) -0.003(3)
  C6 0.050(3) 0.042(3) 0.035(2) -0.007(2) 0.008(2) -0.005(2)
  C7 0.047(2) 0.039(2) 0.039(2) -0.0062(19) 0.001(2) 0.002(2)
  N2 0.048(2) 0.0328(18) 0.0327(19) -0.0032(15) 0.0078(15) 0.0013(15)
  C8 0.063(3) 0.046(3) 0.046(3) -0.001(2) 0.019(2) 0.007(2)
  C9 0.066(3) 0.053(3) 0.047(3) -0.001(3) 0.028(2) -0.005(2)
  C10 0.092(4) 0.072(4) 0.052(3) -0.002(3) 0.023(3) -0.013(3)
  C11 0.129(6) 0.078(5) 0.087(5) -0.006(4) 0.038(5) -0.045(4)
  C12 0.127(6) 0.065(4) 0.116(6) 0.021(4) 0.059(5) -0.012(4)
  C13 0.084(4) 0.065(4) 0.103(5) 0.020(3) 0.027(4) -0.003(4)
  C14 0.066(3) 0.062(3) 0.066(4) 0.012(3) 0.020(3) -0.002(3)
  C15 0.052(3) 0.032(2) 0.042(3) -0.0047(19) 0.006(2) 0.0004(19)
  C16 0.055(3) 0.031(2) 0.043(3) -0.0048(19) 0.010(2) 0.0006(19)
  C17 0.058(3) 0.047(3) 0.053(3) 0.005(2) 0.024(2) 0.000(2)
  C18 0.056(3) 0.043(3) 0.071(4) 0.015(2) 0.008(3) -0.001(3)
  C19 0.084(4) 0.036(3) 0.051(3) 0.009(2) 0.008(3) 0.009(2)
  C20 0.084(4) 0.051(3) 0.068(4) 0.003(3) 0.032(3) 0.023(3)
  C21 0.054(3) 0.045(3) 0.073(3) 0.002(2) 0.024(3) 0.015(3)
  N3 0.066(3) 0.059(3) 0.060(3) 0.008(2) 0.027(2) 0.008(2)
  C22 0.064(3) 0.041(3) 0.060(3) 0.002(2) 0.022(3) 0.004(2)
  C23 0.099(5) 0.080(4) 0.092(5) 0.002(3) 0.060(4) -0.006(3)
  ClA 0.0505(7) 0.0669(9) 0.0814(10) -0.0146(6) 0.0011(6) 0.0250(7)
  ClB 0.0505(7) 0.0669(9) 0.0814(10) -0.0146(6) 0.0011(6) 0.0250(7)
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 O1 3_657 1.920(3) Y
  Cu O1 . 1.923(3) Y
  Cu N1 . 2.044(3) Y
  Cu N2 . 2.070(3) Y
  Cu N3 . 2.476(5) Y
  Cu Cu 3_657 2.9522(9) Y
  O1 Cu 3_657 1.920(3) ?
  O1 H1 . 0.952 ?
  N1 C2 . 1.350(5) ?
  N1 C6 . 1.352(5) ?
  C1 C2 . 1.487(7) ?
  C1 H1A . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  C2 C3 . 1.393(7) ?
  C3 C4 . 1.356(8) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.373(7) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.366(6) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.500(6) ?
  C7 N2 . 1.485(5) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  N2 C8 . 1.494(6) ?
  N2 C15 . 1.513(5) ?
  C8 C9 . 1.501(7) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C14 . 1.381(7) ?
  C9 C10 . 1.382(7) ?
  C10 C11 . 1.408(8) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.350(10) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.362(9) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.372(8) ?
  C13 H13 . 0.9300 ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.500(6) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C21 . 1.382(6) ?
  C16 C17 . 1.386(6) ?
  C17 C18 . 1.387(7) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.361(7) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.367(7) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.384(6) ?
  C20 H20 . 0.9300 ?
  C21 H21 . 0.9300 ?
  N3 C22 . 1.109(6) ?
  C22 C23 . 1.459(8) ?
  C23 H23A . 0.9600 ?
  C23 H23B . 0.9600 ?
  C23 H23C . 0.9600 ?
  ClA O5A . 1.369(10) ?
  ClA O3A . 1.3890(10) ?
  ClA O2A . 1.3900(7) ?
  ClA O4A . 1.3911(10) ?