data_2200787
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m573
_journal_page_last  m575
_publ_section_title
;
Diethylammonium heptabromidedicadmium(II)
;
loop_
_publ_author_name
  'Willett, Roger D.'
  'Twamley, Brendan'
_chemical_name_common  '[CdBr4] [CdBr3] + 3 DEAH'
_chemical_formula_moiety  '3C4 H11 N 1+, Cd2 Br7 3-'
_chemical_formula_sum  'C12 H36 Br7 Cd2 N3'
_chemical_formula_iupac  '(C4 H11 N)3 [Cd2 Br7]'
_chemical_formula_weight  1006.61
_symmetry_cell_setting  Trigonal
_symmetry_space_group_name_H-M  'P -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
_cell_length_a  15.5665(11)
_cell_length_b  15.5665(11)
_cell_length_c  6.7777(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1422.31(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  2.350
_diffrn_ambient_temperature  297(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
  Cd1  .6667  .3333  .15798(16)  .0552(3) Uani d S 1 . . Cd
  Cd2 1.0000 1.0000  .5000  .0466(4) Uani d S 1 . . Cd
  Cd3 1.0000 1.0000  .0000  .0471(4) Uani d S 1 . . Cd
  Br1  .6667  .3333  -.2297(2)  .0654(4) Uani d S 1 . . Br
  Br2  .72593(8)  .51568(6)  .25058(14)  .0736(3) Uani d . 1 . . Br
  Br3  .91830(6)  .83611(6)  .24983(11)  .0500(3) Uani d . 1 . . Br
  N3  .4059(6)  .1582(6)  .7506(12)  .089(2) Uani d . 1 . . N
  H3A  .4477  .1856  .6482  .106 Uiso calc R 1 . . H
  H3B  .4418  .1812  .8619  .106 Uiso calc R 1 . . H
  C4  .3333(7)  .1917(8)  .7451(15)  .091(3) Uani d . 1 . . C
  H4A  .2875  .1633  .8548  .109 Uiso calc R 1 . . H
  H4B  .2955  .1701  .6235  .109 Uiso calc R 1 . . H
  C5  .3868(9)  .3031(8)  .7579(16)  .113(4) Uani d . 1 . . C
  H5A  .3394  .3255  .7543  .169 Uiso calc R 1 . . H
  H5B  .4315  .3309  .6484  .169 Uiso calc R 1 . . H
  H5C  .4235  .3241  .8790  .169 Uiso calc R 1 . . H
  C2  .3650(8)  .0514(8)  .7430(16)  .098(4) Uani d . 1 . . C
  H2A  .3207  .0208  .8541  .118 Uiso calc R 1 . . H
  H2B  .3266  .0255  .6229  .118 Uiso calc R 1 . . H
  C1  .4427(9)  .0259(8)  .7482(16)  .106(4) Uani d . 1 . . C
  H1A  .4135  -.0449  .7430  .159 Uiso calc R 1 . . H
  H1B  .4800  .0506  .8679  .159 Uiso calc R 1 . . H
  H1C  .4859  .0553  .6370  .159 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
  Cd1  .0483(4)  .0483(4)  .0688(7)  .0242(2)  .000  .000
  Cd2  .0547(6)  .0547(6)  .0306(7)  .0273(3)  .000  .000
  Cd3  .0544(6)  .0544(6)  .0324(7)  .0272(3)  .000  .000
  Br1  .0676(7)  .0676(7)  .0611(9)  .0338(3)  .000  .000
  Br2  .0989(8)  .0522(6)  .0695(6)  .0375(5)  -.0004(5)  -.0042(4)
  Br3  .0602(5)  .0444(5)  .0417(4)  .0233(4)  .0002(4)  .0004(3)
  N3  .087(6)  .100(7)  .082(6)  .049(6)  -.002(5)  -.007(5)
  C4  .072(7)  .125(10)  .093(8)  .062(8)  -.003(6)  -.001(7)
  C5  .147(11)  .096(9)  .124(10)  .082(9)  -.026(8)  -.020(7)
  C2  .099(9)  .070(8)  .115(9)  .036(7)  -.013(7)  -.021(6)
  C1  .126(10)  .091(8)  .109(9)  .060(8)  .003(8)  .014(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
  Cd1 Br2 3_665 2.5853(9) ?
  Cd1 Br2 2_655 2.5853(9) ?
  Cd1 Br2 . 2.5853(9) ?
  Cd1 Br1 . 2.6279(19) ?
  Cd2 Br3 . 2.7850(8) ?
  Cd2 Br3 4_776 2.7850(8) ?
  Cd2 Br3 6_656 2.7850(8) ?
  Cd2 Br3 2_765 2.7850(8) ?
  Cd2 Br3 5_566 2.7850(8) ?
  Cd2 Br3 3_675 2.7850(8) ?
  Cd2 Cd3 1_556 3.3888(3) ?
  Cd2 Cd3 . 3.3888(3) ?
  Cd3 Br3 5_565 2.7836(8) ?
  Cd3 Br3 2_765 2.7836(8) ?
  Cd3 Br3 6_655 2.7836(8) ?
  Cd3 Br3 . 2.7836(8) ?
  Cd3 Br3 4_775 2.7836(8) ?
  Cd3 Br3 3_675 2.7836(8) ?
  Cd3 Cd2 1_554 3.3888(3) ?
  N3 C2 . 1.453(11) ?
  N3 C4 . 1.465(11) ?
  N3 H3A .  .9000 ?
  N3 H3B .  .9000 ?
  C4 C5 . 1.504(14) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C2 C1 . 1.449(13) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?