#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007293.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_2007293
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  764
_journal_page_last  766
_publ_section_title
;
Trimethylammonium Nickel(II) Chloride Dihydrate
;
loop_
_publ_author_name
  'Thiele, Gerhard'
  'Wittenburg, Gunnar'
_chemical_name_common  Trimethylammoniumnickel(II)chloridedihydrate
_chemical_formula_moiety  '[(CH~3~)~3~NH]NiCl~3~^.^2H~2~O'
_chemical_formula_sum  'C3 H14 Cl3 N Ni O2'
_chemical_formula_iupac  '(C3 H10 N)[Ni Cl2 (H2 O)2]Cl'
_chemical_formula_weight  261.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  16.675(3)
_cell_length_b  7.1630(10)
_cell_length_c  8.100(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  967.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.793
_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
  Ni  .0000  .0000  .0000  .0199(2) Uani d S 1 . . Ni
  Cl1  .09605(7)  -.2500  .06739(16)  .0247(3) Uani d S 1 . . Cl
  Cl2  .09687(6)  .2500  .00711(14)  .0234(3) Uani d S 1 . . Cl
  O  .02440(17)  -.0374(4)  -.2465(3)  .0262(5) Uani d S 1 . . O
  H3A  .041(3)  .070(7)  -.285(6)  .058(15) Uiso d S 1 . . H
  H3B  -.009(2)  -.093(6)  -.290(6)  .045(15) Uiso d S 1 . . H
  Cl3  .08792(8)  .2500  -.50303(14)  .0298(3) Uani d S 1 . . Cl
  N  .1825(3)  -.2500  -.3051(5)  .0273(10) Uani d S 1 . . N
  H1  .142(3)  -.2500  -.265(6)  .022(15) Uiso d S 1 . . H
  C1  .2255(3)  -.0790(6)  -.2521(6)  .0397(10) Uani d S 1 . . C
  H1A  .276(3)  -.083(7)  -.309(6)  .067(14) Uiso d S 1 . . H
  H1B  .226(2)  -.078(6)  -.141(7)  .056(14) Uiso d S 1 . . H
  H1C  .196(3)  .037(7)  -.291(6)  .065(14) Uiso d S 1 . . H
  C2  .1671(4)  -.2500  -.4853(7)  .0378(14) Uani d S 1 . . C
  H2A  .140(3)  -.146(7)  -.506(5)  .063(16) Uiso d S 1 . . H
  H2B  .222(4)  -.2500  -.541(7)  .039(16) Uiso d S 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
  Ni  .0207(3)  .0195(3)  .0196(3)  -.0001(2)  .0006(2)  -.0011(3)
  Cl1  .0214(6)  .0237(6)  .0291(6)  .000  -.0026(5)  .000
  Cl2  .0196(6)  .0209(6)  .0295(6)  .000  -.0022(6)  .000
  O  .0311(13)  .0236(13)  .0239(13)  -.0046(13)  .0009(11)  .0001(12)
  Cl3  .0359(7)  .0293(7)  .0242(6)  .000  -.0009(6)  .000
  N  .021(2)  .032(3)  .029(2)  .000  .007(2)  .000
  C1  .037(2)  .036(2)  .045(3)  -.002(2)  .004(2)  -.009(2)
  C2  .040(4)  .041(4)  .032(3)  .000  .000(3)  .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
  Ni O . 2.055(3) yes
  Ni O 5 2.055(3) no
  Ni Cl2 5 2.4123(8) no
  Ni Cl2 . 2.4123(8) yes
  Ni Cl1 . 2.4637(8) yes
  Ni Cl1 5 2.4637(8) no
  Cl1 Ni 3_545 2.4637(8) no
  Cl2 Ni 3 2.4123(8) no
  N C2 . 1.482(8) yes
  N C1 . 1.483(5) yes
  N C1 7 1.483(5) no
_cod_database_code 2007293