data_2014653
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m76
_journal_page_last  m77
_publ_section_title
;
Tris[(R)-lactamide-\k^2^O,O']zinc(II) tetrabromozincate
;
loop_
_publ_author_name
  'Bekaert, Alain'
  'Lemoine, Pascale'
  'Brion, Jean Daniel'
  'Viossat, Bernard'
_chemical_name_common
;
Tris[(R)-lactamide-\k^2^O,O']zinc(II) tetrabromozincate
;
_chemical_formula_moiety  'C9 H21 N3 O6 Zn, Br4 Zn'
_chemical_formula_sum  'C9 H21 Br4 N3 O6 Zn2'
_chemical_formula_iupac  '[Zn (C3 H7 N O2)3] [Zn Br4]'
_chemical_formula_weight  717.67
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63'
_symmetry_space_group_name_Hall  'P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x-y, x, z+1/2'
  '-y, x-y, z'
  '-x, -y, z+1/2'
  '-x+y, -x, z'
  'y, -x+y, z+1/2'
_cell_length_a  11.337(5)
_cell_length_b  11.337(5)
_cell_length_c  9.910(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1103.1(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  2.161
_exptl_crystal_density_meas  2.14(2)
_diffrn_ambient_temperature  293
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
  Zn1 1.0000 1.0000 0.00000(15) 0.0286(3) Uani d S 1 . . Zn
  O1 0.8802(5) 1.0503(5) -0.1175(6) 0.0312(12) Uani d . 1 . . O
  O2 0.8371(5) 0.9595(7) 0.1247(7) 0.0415(15) Uani d . 1 . . O
  H2 0.8269 0.9405 0.2135 0.050 Uiso d R 1 . . H
  N1 0.6730(7) 1.0320(8) -0.1394(9) 0.049(2) Uani d . 1 . . N
  H1A 0.6850 1.0493 -0.2243 0.059 Uiso calc R 1 . . H
  H1B 0.5983 1.0168 -0.1016 0.059 Uiso calc R 1 . . H
  C1 0.7684(8) 1.0288(8) -0.0673(9) 0.0305(18) Uani d . 1 . . C
  C2 0.7424(8) 1.0003(9) 0.0816(8) 0.0298(18) Uani d . 1 . . C
  H20 0.6491 0.9257 0.0959 0.036 Uiso calc R 1 . . H
  C3 0.7623(11) 1.1273(10) 0.1519(11) 0.055(3) Uani d . 1 . . C
  H3A 0.7497 1.1109 0.2473 0.083 Uiso calc R 1 . . H
  H3B 0.6971 1.1506 0.1184 0.083 Uiso calc R 1 . . H
  H3C 0.8527 1.2010 0.1348 0.083 Uiso calc R 1 . . H
  Br1 0.36350(9) 0.88266(8) 0.03123(12) 0.0423(2) Uani d . 1 . . Br
  Br2 0.3333 0.6667 0.35162(19) 0.0587(5) Uani d S 1 . . Br
  Zn2 0.3333 0.6667 0.11173(19) 0.0380(4) Uani d S 1 . . Zn
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
  Zn1 0.0318(4) 0.0318(4) 0.0222(7) 0.0159(2) 0.000 0.000
  O1 0.036(3) 0.037(3) 0.022(2) 0.020(3) 0.006(2) 0.006(2)
  O2 0.035(3) 0.069(4) 0.026(3) 0.030(3) 0.004(2) 0.016(3)
  N1 0.052(5) 0.082(6) 0.036(4) 0.050(5) 0.006(3) 0.010(4)
  C1 0.029(4) 0.027(4) 0.038(5) 0.017(4) 0.002(4) 0.004(3)
  C2 0.026(4) 0.040(5) 0.018(3) 0.012(4) 0.006(3) 0.002(3)
  C3 0.071(7) 0.066(7) 0.042(6) 0.044(6) 0.000(5) -0.009(5)
  Br1 0.0423(5) 0.0392(5) 0.0466(5) 0.0214(4) 0.0062(4) 0.0055(4)
  Br2 0.0689(8) 0.0689(8) 0.0383(9) 0.0345(4) 0.000 0.000
  Zn2 0.0354(6) 0.0354(6) 0.0430(10) 0.0177(3) 0.000 0.000
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
  Zn1 O2 5_675 2.073(6) ?
  Zn1 O2 . 2.073(6) y
  Zn1 O2 3_765 2.073(6) ?
  Zn1 O1 3_765 2.074(5) ?
  Zn1 O1 . 2.074(5) y
  Zn1 O1 5_675 2.074(5) ?
  O1 C1 . 1.266(9) ?
  O2 C2 . 1.431(9) ?
  O2 H2 . 0.90 ?
  N1 C1 . 1.312(10) y
  N1 H1A . 0.86 ?
  N1 H1B . 0.86 ?
  C1 C2 . 1.507(11) ?
  C2 C3 . 1.511(12) ?
  C2 H20 . 0.98 ?
  C3 H3A . 0.96 ?
  C3 H3B . 0.96 ?
  C3 H3C . 0.96 ?
  Br1 Zn2 . 2.4315(15) y
  Br2 Zn2 . 2.377(3) y
  Zn2 Br1 3_665 2.4315(15) ?
  Zn2 Br1 5_565 2.4315(15) ?