#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202365.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_2202365
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m827
_journal_page_last  m829
_publ_section_title
;
[(S,S)-N-(1-{6-[1-(Dimethylamino)ethyl]pyridin-2-yl}ethyl)-N,N-
dimethylamine-\k^3^N]dibromozinc(II)
;
loop_
_publ_author_name
  'Panosyan, Francis B.'
  'Lough, Alan J.'
  'Chin, Jik'
_chemical_formula_moiety  'C13 H23 Br2 N3 Zn'
_chemical_formula_sum  'C13 H23 Br2 N3 Zn'
_chemical_formula_iupac  '[Zn Br2 (C13 H23 N3)]'
_chemical_formula_weight  446.53
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.9680(2)
_cell_length_b  11.5077(2)
_cell_length_c  15.4906(4)
_cell_angle_alpha  90.00
_cell_angle_beta  103.7120(10)
_cell_angle_gamma  90.00
_cell_volume  1726.26(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  1.718
_diffrn_ambient_temperature  150(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
  Zn1A 0.10746(5) 0.63162(6) 0.34857(4) 0.02934(15) Uani d . 1 . . Zn
  Br1A 0.01456(6) 0.72224(6) 0.20732(4) 0.04120(16) Uani d . 1 . . Br
  Br2A -0.07060(6) 0.63257(6) 0.43285(4) 0.04478(17) Uani d . 1 . . Br
  N1A 0.2394(4) 0.7659(4) 0.4323(3) 0.0296(9) Uani d . 1 . . N
  N2A 0.3106(4) 0.5837(4) 0.3455(3) 0.0279(8) Uani d . 1 . . N
  N3A 0.1006(5) 0.4383(5) 0.3306(4) 0.0408(11) Uani d . 1 . . N
  C1A 0.3676(5) 0.7783(5) 0.3984(3) 0.0306(10) Uani d . 1 . . C
  H1AA 0.3403 0.8221 0.3412 0.037 Uiso calc R 1 . . H
  C2A 0.4129(5) 0.6591(5) 0.3756(3) 0.0279(10) Uani d . 1 . . C
  C3A 0.5480(5) 0.6280(5) 0.3796(3) 0.0326(10) Uani d . 1 . . C
  H3AA 0.6215 0.6806 0.4021 0.039 Uiso calc R 1 . . H
  C4A 0.5746(6) 0.5185(6) 0.3500(4) 0.0350(12) Uani d . 1 . . C
  H4AA 0.6672 0.4955 0.3531 0.042 Uiso calc R 1 . . H
  C5A 0.4683(6) 0.4430(6) 0.3163(4) 0.0364(12) Uani d . 1 . . C
  H5AA 0.4853 0.3693 0.2933 0.044 Uiso calc R 1 . . H
  C6A 0.3346(5) 0.4782(5) 0.3169(3) 0.0288(10) Uani d . 1 . . C
  C7A 0.2091(6) 0.4037(6) 0.2825(4) 0.0412(14) Uani d . 1 . . C
  H7AA 0.2339 0.3202 0.2950 0.049 Uiso calc R 1 . . H
  C8A 0.1649(7) 0.8779(6) 0.4263(5) 0.0436(14) Uani d . 1 . . C
  H8AA 0.2239 0.9358 0.4634 0.065 Uiso calc R 1 . . H
  H8AB 0.0802 0.8676 0.4471 0.065 Uiso calc R 1 . . H
  H8AC 0.1413 0.9044 0.3645 0.065 Uiso calc R 1 . . H
  C9A 0.2725(6) 0.7248(7) 0.5252(4) 0.0433(14) Uani d . 1 . . C
  H9AA 0.3304 0.7824 0.5633 0.065 Uiso calc R 1 . . H
  H9AB 0.3222 0.6508 0.5293 0.065 Uiso calc R 1 . . H
  H9AC 0.1868 0.7138 0.5448 0.065 Uiso calc R 1 . . H
  C10A 0.4842(6) 0.8475(6) 0.4581(4) 0.0428(14) Uani d . 1 . . C
  H10A 0.4494 0.9237 0.4708 0.064 Uiso calc R 1 . . H
  H10B 0.5594 0.8579 0.4280 0.064 Uiso calc R 1 . . H
  H10C 0.5186 0.8053 0.5139 0.064 Uiso calc R 1 . . H
  C11A 0.1618(8) 0.4226(8) 0.1811(5) 0.059(2) Uani d . 1 . . C
  H11A 0.2356 0.3988 0.1529 0.088 Uiso calc R 1 . . H
  H11B 0.1407 0.5050 0.1688 0.088 Uiso calc R 1 . . H
  H11C 0.0790 0.3760 0.1572 0.088 Uiso calc R 1 . . H
  C12A 0.1414(8) 0.3859(8) 0.4199(6) 0.063(2) Uani d . 1 . . C
  H12A 0.1394 0.3011 0.4146 0.095 Uiso calc R 1 . . H
  H12B 0.0770 0.4107 0.4552 0.095 Uiso calc R 1 . . H
  H12C 0.2350 0.4113 0.4492 0.095 Uiso calc R 1 . . H
  C13A -0.0395(7) 0.3935(8) 0.2854(8) 0.080(3) Uani d . 1 . . C
  H13A -0.0357 0.3088 0.2795 0.120 Uiso calc R 1 . . H
  H13B -0.0689 0.4287 0.2263 0.120 Uiso calc R 1 . . H
  H13C -0.1056 0.4136 0.3208 0.120 Uiso calc R 1 . . H
  Zn1B 0.46597(6) 0.08880(6) 0.16004(4) 0.03171(16) Uani d . 1 . . Zn
  Br1B 0.40421(6) 0.10618(5) 0.30084(4) 0.03968(16) Uani d . 1 . . Br
  Br2B 0.48588(7) 0.28215(6) 0.09799(4) 0.04563(17) Uani d . 1 . . Br
  N1B 0.2658(5) 0.0407(5) 0.0663(3) 0.0349(10) Uani d . 1 . . N
  N2B 0.4752(5) -0.0928(4) 0.1491(3) 0.0322(9) Uani d . 1 . . N
  N3B 0.6917(5) 0.0456(5) 0.1721(3) 0.0370(10) Uani d . 1 . . N
  C1B 0.2287(5) -0.0774(6) 0.0917(4) 0.0336(11) Uani d . 1 . . C
  H1BA 0.1892 -0.0676 0.1449 0.040 Uiso calc R 1 . . H
  C2B 0.3572(6) -0.1511(5) 0.1211(3) 0.0315(11) Uani d . 1 . . C
  C3B 0.3569(6) -0.2715(6) 0.1221(3) 0.0357(11) Uani d . 1 . . C
  H3BA 0.2730 -0.3132 0.1024 0.043 Uiso calc R 1 . . H
  C4B 0.4806(7) -0.3302(6) 0.1524(4) 0.0391(12) Uani d . 1 . . C
  H4BA 0.4822 -0.4127 0.1532 0.047 Uiso calc R 1 . . H
  C5B 0.6025(6) -0.2677(5) 0.1815(4) 0.0369(11) Uani d . 1 . . C
  H5BA 0.6883 -0.3063 0.2024 0.044 Uiso calc R 1 . . H
  C6B 0.5951(6) -0.1472(5) 0.1792(4) 0.0323(11) Uani d . 1 . . C
  C7B 0.7193(6) -0.0704(5) 0.2124(4) 0.0377(12) Uani d . 1 . . C
  H7BA 0.8005 -0.1051 0.1943 0.045 Uiso calc R 1 . . H
  C8B 0.1588(7) 0.1260(7) 0.0706(5) 0.0489(15) Uani d . 1 . . C
  H8BA 0.0721 0.1036 0.0293 0.073 Uiso calc R 1 . . H
  H8BB 0.1873 0.2028 0.0542 0.073 Uiso calc R 1 . . H
  H8BC 0.1452 0.1288 0.1312 0.073 Uiso calc R 1 . . H
  C9B 0.2938(7) 0.0430(7) -0.0233(4) 0.0465(14) Uani d . 1 . . C
  H9BA 0.2095 0.0225 -0.0677 0.070 Uiso calc R 1 . . H
  H9BB 0.3667 -0.0132 -0.0259 0.070 Uiso calc R 1 . . H
  H9BC 0.3237 0.1211 -0.0357 0.070 Uiso calc R 1 . . H
  C10B 0.1171(7) -0.1370(7) 0.0203(5) 0.0523(17) Uani d . 1 . . C
  H10D 0.0364 -0.0859 0.0036 0.078 Uiso calc R 1 . . H
  H10E 0.0901 -0.2102 0.0438 0.078 Uiso calc R 1 . . H
  H10F 0.1534 -0.1529 -0.0320 0.078 Uiso calc R 1 . . H
  C11B 0.7505(7) -0.0655(6) 0.3156(4) 0.0451(14) Uani d . 1 . . C
  H11D 0.8313 -0.0161 0.3381 0.068 Uiso calc R 1 . . H
  H11E 0.7694 -0.1441 0.3398 0.068 Uiso calc R 1 . . H
  H11F 0.6706 -0.0333 0.3340 0.068 Uiso calc R 1 . . H
  C12B 0.7049(7) 0.0362(7) 0.0761(5) 0.0480(15) Uani d . 1 . . C
  H12D 0.8006 0.0175 0.0755 0.072 Uiso calc R 1 . . H
  H12E 0.6791 0.1104 0.0456 0.072 Uiso calc R 1 . . H
  H12F 0.6436 -0.0252 0.0455 0.072 Uiso calc R 1 . . H
  C13B 0.7874(7) 0.1340(7) 0.2166(5) 0.0507(16) Uani d . 1 . . C
  H13D 0.8823 0.1091 0.2192 0.076 Uiso calc R 1 . . H
  H13E 0.7756 0.1452 0.2771 0.076 Uiso calc R 1 . . H
  H13F 0.7689 0.2072 0.1837 0.076 Uiso calc 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
  Zn1A 0.0165(2) 0.0351(3) 0.0365(3) 0.0002(2) 0.0066(2) -0.0004(2)
  Br1A 0.0310(3) 0.0512(4) 0.0404(3) 0.0109(2) 0.0063(2) 0.0049(2)
  Br2A 0.0252(2) 0.0551(4) 0.0593(4) -0.0052(2) 0.0205(2) -0.0018(3)
  N1A 0.0207(19) 0.036(2) 0.034(2) -0.0004(16) 0.0103(16) -0.0060(17)
  N2A 0.0164(17) 0.035(2) 0.0325(19) 0.0017(16) 0.0055(14) -0.0016(17)
  N3A 0.020(2) 0.038(3) 0.064(3) -0.0025(18) 0.010(2) 0.002(2)
  C1A 0.023(2) 0.036(3) 0.034(2) -0.003(2) 0.0086(19) -0.005(2)
  C2A 0.017(2) 0.039(3) 0.029(2) 0.0009(18) 0.0075(16) 0.002(2)
  C3A 0.019(2) 0.044(3) 0.036(2) 0.000(2) 0.0080(17) 0.007(2)
  C4A 0.021(2) 0.048(3) 0.038(3) 0.004(2) 0.0108(19) 0.007(2)
  C5A 0.026(2) 0.047(3) 0.037(3) 0.011(2) 0.010(2) 0.003(2)
  C6A 0.020(2) 0.031(3) 0.035(2) 0.0055(18) 0.0064(18) 0.001(2)
  C7A 0.026(3) 0.035(3) 0.058(4) 0.005(2) 0.001(2) -0.012(3)
  C8A 0.037(3) 0.040(3) 0.056(4) 0.002(3) 0.015(3) -0.011(3)
  C9A 0.034(3) 0.067(4) 0.032(3) -0.015(3) 0.015(2) -0.006(3)
  C10A 0.029(3) 0.050(4) 0.050(3) -0.012(2) 0.010(2) -0.012(3)
  C11A 0.042(3) 0.074(5) 0.051(4) 0.015(3) -0.007(3) -0.022(4)
  C12A 0.042(4) 0.059(5) 0.095(6) 0.011(3) 0.028(4) 0.036(4)
  C13A 0.022(3) 0.058(5) 0.150(9) -0.014(3) 0.003(4) -0.038(5)
  Zn1B 0.0298(3) 0.0307(3) 0.0364(3) 0.0015(2) 0.0114(2) 0.0000(2)
  Br1B 0.0444(3) 0.0414(3) 0.0361(3) 0.0076(2) 0.0152(2) 0.0001(2)
  Br2B 0.0551(4) 0.0352(3) 0.0513(3) 0.0008(3) 0.0221(3) 0.0061(2)
  N1B 0.031(2) 0.039(2) 0.035(2) 0.0029(19) 0.0061(18) 0.0015(19)
  N2B 0.029(2) 0.035(2) 0.035(2) -0.0039(18) 0.0125(18) -0.0042(18)
  N3B 0.028(2) 0.038(3) 0.046(3) -0.0029(19) 0.0108(19) -0.004(2)
  C1B 0.024(2) 0.046(3) 0.030(2) -0.001(2) 0.0047(18) 0.000(2)
  C2B 0.035(3) 0.037(3) 0.025(2) -0.002(2) 0.0109(19) 0.0000(19)
  C3B 0.039(3) 0.040(3) 0.029(2) -0.012(2) 0.011(2) -0.003(2)
  C4B 0.050(3) 0.032(3) 0.038(3) -0.007(2) 0.017(2) -0.001(2)
  C5B 0.042(3) 0.031(3) 0.042(3) 0.004(2) 0.018(2) 0.004(2)
  C6B 0.032(3) 0.030(3) 0.036(3) 0.003(2) 0.013(2) 0.003(2)
  C7B 0.028(2) 0.039(3) 0.048(3) 0.006(2) 0.012(2) 0.000(2)
  C8B 0.036(3) 0.058(4) 0.052(3) 0.014(3) 0.009(2) 0.004(3)
  C9B 0.045(3) 0.056(4) 0.038(3) 0.001(3) 0.009(3) 0.004(3)
  C10B 0.037(3) 0.057(4) 0.053(4) -0.010(3) -0.008(3) 0.007(3)
  C11B 0.037(3) 0.051(4) 0.043(3) 0.000(3) 0.003(2) 0.006(3)
  C12B 0.042(3) 0.059(4) 0.051(3) -0.005(3) 0.026(3) -0.001(3)
  C13B 0.034(3) 0.050(4) 0.065(4) -0.012(3) 0.006(3) -0.001(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
  Zn1A N2A . 2.110(4) y
  Zn1A N1A . 2.234(4) y
  Zn1A N3A . 2.241(6) y
  Zn1A Br1A . 2.4025(8) y
  Zn1A Br2A . 2.4401(8) y
  N1A C9A . 1.477(7) ?
  N1A C8A . 1.479(8) ?
  N1A C1A . 1.499(6) ?
  N2A C6A . 1.334(7) ?
  N2A C2A . 1.336(7) ?
  N3A C12A . 1.475(10) ?
  N3A C13A . 1.498(8) ?
  N3A C7A . 1.504(8) ?
  C1A C2A . 1.512(8) ?
  C1A C10A . 1.526(7) ?
  C1A H1AA . 1.0000 ?
  C2A C3A . 1.381(7) ?
  C3A C4A . 1.388(9) ?
  C3A H3AA . 0.9500 ?
  C4A C5A . 1.374(9) ?
  C4A H4AA . 0.9500 ?
  C5A C6A . 1.395(7) ?
  C5A H5AA . 0.9500 ?
  C6A C7A . 1.506(8) ?
  C7A C11A . 1.546(10) ?
  C7A H7AA . 1.0000 ?
  C8A H8AA . 0.9800 ?
  C8A H8AB . 0.9800 ?
  C8A H8AC . 0.9800 ?
  C9A H9AA . 0.9800 ?
  C9A H9AB . 0.9800 ?
  C9A H9AC . 0.9800 ?
  C10A H10A . 0.9800 ?
  C10A H10B . 0.9800 ?
  C10A H10C . 0.9800 ?
  C11A H11A . 0.9800 ?
  C11A H11B . 0.9800 ?
  C11A H11C . 0.9800 ?
  C12A H12A . 0.9800 ?
  C12A H12B . 0.9800 ?
  C12A H12C . 0.9800 ?
  C13A H13A . 0.9800 ?
  C13A H13B . 0.9800 ?
  C13A H13C . 0.9800 ?
  Zn1B N2B . 2.101(5) y
  Zn1B N1B . 2.241(5) y
  Zn1B N3B . 2.269(5) y
  Zn1B Br1B . 2.4109(8) y
  Zn1B Br2B . 2.4504(9) y
  N1B C8B . 1.462(8) ?
  N1B C9B . 1.480(8) ?
  N1B C1B . 1.486(8) ?
  N2B C6B . 1.332(7) ?
  N2B C2B . 1.334(7) ?
  N3B C13B . 1.452(8) ?
  N3B C7B . 1.472(8) ?
  N3B C12B . 1.527(8) ?
  C1B C2B . 1.514(8) ?
  C1B C10B . 1.531(8) ?
  C1B H1BA . 1.0000 ?
  C2B C3B . 1.385(9) ?
  C3B C4B . 1.387(9) ?
  C3B H3BA . 0.9500 ?
  C4B C5B . 1.392(9) ?
  C4B H4BA . 0.9500 ?
  C5B C6B . 1.388(8) ?
  C5B H5BA . 0.9500 ?
  C6B C7B . 1.508(8) ?
  C7B C11B . 1.556(9) ?
  C7B H7BA . 1.0000 ?
  C8B H8BA . 0.9800 ?
  C8B H8BB . 0.9800 ?
  C8B H8BC . 0.9800 ?
  C9B H9BA . 0.9800 ?
  C9B H9BB . 0.9800 ?
  C9B H9BC . 0.9800 ?
  C10B H10D . 0.9800 ?
  C10B H10E . 0.9800 ?
  C10B H10F . 0.9800 ?
  C11B H11D . 0.9800 ?
  C11B H11E . 0.9800 ?
  C11B H11F . 0.9800 ?
  C12B H12D . 0.9800 ?
  C12B H12E . 0.9800 ?
  C12B H12F . 0.9800 ?
  C13B H13D . 0.9800 ?
  C13B H13E . 0.9800 ?
  C13B H13F . 0.9800 ?