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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012886.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_2012886
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m453
_journal_page_last  m454
_publ_section_title
;
Dibromo[(-)-sparteine-\k^2^N,N']zinc(II)
;
loop_
_publ_author_name
  'Lee, Yong-Min'
  'Kang, Sung Kwon'
  'Kim, Young-Inn'
  'Choi, Sung-Nak'
_chemical_name_common  '(-)-sparteine zinc(II) dibromide'
_chemical_formula_moiety  'C15 H26 Br2 N2 Zn'
_chemical_formula_sum  'C15 H26 Br2 N2 Zn'
_chemical_formula_iupac  '[Zn Br2 (C15 H26 N2)]'
_chemical_formula_weight  459.57
_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+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  11.1770(14)
_cell_length_b  12.0378(18)
_cell_length_c  12.7533(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1715.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.779
_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
  Zn 0.19451(7) 0.26450(6) 0.13204(5) 0.02983(19) Uani d . 1 . . Zn
  Br1 0.17519(9) 0.43930(6) 0.04949(6) 0.0565(3) Uani d . 1 . . Br
  Br2 0.21351(8) 0.11392(6) 0.01497(5) 0.0497(2) Uani d . 1 . . Br
  N1 0.3049(5) 0.2867(4) 0.2622(4) 0.0300(12) Uani d . 1 . . N
  N9 0.0535(5) 0.2301(4) 0.2331(4) 0.0274(12) Uani d . 1 . . N
  C2 0.4264(7) 0.3199(6) 0.2286(6) 0.0420(18) Uani d . 1 . . C
  H2A 0.4735 0.3389 0.2899 0.050 Uiso calc R 1 . . H
  H2B 0.4209 0.3855 0.1847 0.050 Uiso calc R 1 . . H
  C3 0.4885(7) 0.2295(6) 0.1692(6) 0.0476(19) Uani d . 1 . . C
  H3A 0.5684 0.2537 0.1503 0.057 Uiso calc R 1 . . H
  H3B 0.4450 0.2139 0.1051 0.057 Uiso calc R 1 . . H
  C4 0.4963(8) 0.1251(8) 0.2349(7) 0.059(2) Uani d . 1 . . C
  H4A 0.5480 0.1383 0.2947 0.071 Uiso calc R 1 . . H
  H4B 0.5310 0.0657 0.1935 0.071 Uiso calc R 1 . . H
  C5 0.3726(6) 0.0905(6) 0.2730(6) 0.046(2) Uani d . 1 . . C
  H5A 0.3238 0.0685 0.2136 0.056 Uiso calc R 1 . . H
  H5B 0.3798 0.0271 0.3196 0.056 Uiso calc R 1 . . H
  C6 0.3126(6) 0.1857(5) 0.3305(5) 0.0341(15) Uani d . 1 . . C
  H6 0.3646 0.2050 0.3896 0.041 Uiso calc R 1 . . H
  C7 0.1884(6) 0.1586(6) 0.3770(5) 0.0434(18) Uani d . 1 . . C
  H7 0.1977 0.0931 0.4219 0.052 Uiso calc R 1 . . H
  C8 0.1319(6) 0.3534(6) 0.3736(5) 0.0393(17) Uani d . 1 . . C
  H8 0.1094 0.4173 0.4170 0.047 Uiso calc R 1 . . H
  C10 -0.0510(6) 0.2026(6) 0.1650(5) 0.0387(17) Uani d . 1 . . C
  H10A -0.0359 0.1318 0.1311 0.046 Uiso calc R 1 . . H
  H10B -0.0571 0.2585 0.1105 0.046 Uiso calc R 1 . . H
  C11 -0.1696(7) 0.1959(6) 0.2217(6) 0.047(2) Uani d . 1 . . C
  H11A -0.1676 0.1354 0.2719 0.057 Uiso calc R 1 . . H
  H11B -0.2329 0.1808 0.1716 0.057 Uiso calc R 1 . . H
  C12 -0.1953(7) 0.3039(6) 0.2782(5) 0.0492(19) Uani d . 1 . . C
  H12A -0.2697 0.2980 0.3170 0.059 Uiso calc R 1 . . H
  H12B -0.2031 0.3640 0.2279 0.059 Uiso calc R 1 . . H
  C13 -0.0924(6) 0.3277(6) 0.3529(5) 0.0423(18) Uani d . 1 . . C
  H13A -0.1064 0.3983 0.3874 0.051 Uiso calc R 1 . . H
  H13B -0.0904 0.2705 0.4065 0.051 Uiso calc R 1 . . H
  C14 0.0284(6) 0.3315(5) 0.2980(5) 0.0302(15) Uani d . 1 . . C
  H14 0.0257 0.3945 0.2495 0.036 Uiso calc R 1 . . H
  C15 0.2515(6) 0.3803(6) 0.3236(5) 0.0440(18) Uani d . 1 . . C
  H15A 0.2413 0.4436 0.2775 0.053 Uiso calc R 1 . . H
  H15B 0.3072 0.4017 0.3783 0.053 Uiso calc R 1 . . H
  C16 0.0901(6) 0.1332(6) 0.2990(5) 0.0374(17) Uani d . 1 . . C
  H16A 0.1169 0.0739 0.2531 0.045 Uiso calc R 1 . . H
  H16B 0.0207 0.1064 0.3369 0.045 Uiso calc R 1 . . H
  C17 0.1478(7) 0.2547(7) 0.4468(5) 0.050(2) Uani d . 1 . . C
  H17A 0.0729 0.2367 0.4814 0.060 Uiso calc R 1 . . H
  H17B 0.2075 0.2707 0.4999 0.060 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
  Zn 0.0384(4) 0.0290(4) 0.0220(3) -0.0004(4) 0.0036(4) 0.0003(3)
  Br1 0.0905(7) 0.0407(4) 0.0384(4) 0.0056(5) 0.0078(4) 0.0154(3)
  Br2 0.0707(6) 0.0437(4) 0.0347(4) 0.0057(4) 0.0059(4) -0.0119(3)
  N1 0.030(3) 0.031(3) 0.029(3) -0.005(3) 0.003(3) 0.000(2)
  N9 0.028(3) 0.028(3) 0.026(3) 0.002(3) 0.001(2) -0.004(2)
  C2 0.034(4) 0.042(4) 0.050(5) -0.007(4) -0.007(4) 0.011(4)
  C3 0.033(4) 0.060(5) 0.050(4) 0.001(4) 0.006(4) 0.008(4)
  C4 0.044(5) 0.061(5) 0.071(6) 0.014(5) 0.012(4) 0.017(5)
  C5 0.038(4) 0.053(5) 0.049(4) 0.009(4) 0.005(4) 0.016(4)
  C6 0.031(4) 0.044(4) 0.028(3) -0.002(4) -0.006(3) 0.008(3)
  C7 0.042(4) 0.052(4) 0.036(3) 0.009(4) -0.003(4) 0.022(3)
  C8 0.044(4) 0.048(4) 0.026(3) 0.004(4) 0.001(3) -0.012(3)
  C10 0.030(4) 0.044(4) 0.042(4) 0.001(3) -0.008(3) -0.011(3)
  C11 0.032(5) 0.055(5) 0.055(5) -0.005(4) -0.007(4) 0.005(4)
  C12 0.038(5) 0.065(5) 0.044(4) 0.018(4) 0.006(4) 0.011(4)
  C13 0.040(4) 0.055(5) 0.032(4) 0.018(4) 0.008(3) -0.001(3)
  C14 0.033(4) 0.029(4) 0.028(3) 0.003(3) 0.000(3) 0.000(3)
  C15 0.047(5) 0.044(4) 0.041(4) 0.001(4) -0.002(3) -0.014(4)
  C16 0.031(4) 0.036(4) 0.046(4) 0.003(3) 0.007(3) 0.015(3)
  C17 0.045(4) 0.079(6) 0.026(3) 0.017(4) 0.000(3) -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
  Zn N9 . 2.078(5) yes
  Zn N1 . 2.086(5) yes
  Zn Br2 . 2.3580(10) yes
  Zn Br1 . 2.3628(10) yes
  N1 C2 . 1.478(9) ?
  N1 C15 . 1.496(8) ?
  N1 C6 . 1.499(7) ?
  N9 C10 . 1.492(8) ?
  N9 C16 . 1.495(8) ?
  N9 C14 . 1.500(8) ?
  C2 C3 . 1.497(10) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.512(10) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.525(11) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.517(9) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.544(9) ?
  C6 H6 . 0.9800 ?
  C7 C16 . 1.513(10) ?
  C7 C17 . 1.529(10) ?
  C7 H7 . 0.9800 ?
  C8 C15 . 1.515(9) ?
  C8 C17 . 1.521(9) ?
  C8 C14 . 1.530(9) ?
  C8 H8 . 0.9800 ?
  C10 C11 . 1.512(10) ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 C12 . 1.515(10) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.521(10) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C14 . 1.521(9) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 H14 . 0.9800 ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C17 H17A . 0.9700 ?
  C17 H17B . 0.9700 ?