#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007105.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_2007105
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  290
_journal_page_last  291
_publ_section_title
;
Bis(acetonitrile-N)diaquatrichloroerbium(III) Acetonitrile Solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Errington, William'
  'Spry, Marcus P.'
  'Willey, Gerald R.'
_chemical_formula_moiety  'C6 H13 Cl3 Er N3 O2'
_chemical_formula_sum  'C6 H13 Cl3 Er N3 O2'
_chemical_formula_iupac  '[Er Cl3 (C2 H3 N1)2 (H2 O1)2], C2 H3 N'
_chemical_formula_weight  432.80
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.6642(6)
_cell_length_b  9.5221(6)
_cell_length_c  16.1965(4)
_cell_angle_alpha  90.00
_cell_angle_beta  107.036(2)
_cell_angle_gamma  90.00
_cell_volume  1425.10(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  2.017
_diffrn_ambient_temperature  180(2)
_refine_ls_R_factor_obs  .024
_refine_ls_wR_factor_obs  .050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Er1  .80308(2)  .08601(2)  .113730(10)
  .01539(6) Uani d . 1 . Er
  Cl1 1.01041(10)  -.10059(9)  .15243(6)  .0248(2) Uani d . 1 . Cl
  Cl2  .95617(10)  .28580(9)  .21281(6)  .02037(19) Uani d . 1 . Cl
  Cl3  .57582(9)  .24644(10)  .05305(6)  .02334(19) Uani d . 1 . Cl
  O1  .9203(3)  .1953(3)  .02519(18)  .0264(6) Uani d D 1 . O
  H1A  .981(4)  .251(4)  .036(3)  .032 Uiso d D 1 . H
  H1B  .930(5)  .167(5)  -.0175(19)  .032 Uiso d D 1 . H
  O2  .6378(3)  -.0976(3)  .11418(18)  .0242(6) Uani d D 1 . O
  H2A  .630(5)  -.123(4)  .1577(19)  .029 Uiso d D 1 . H
  H2B  .586(4)  -.142(4)  .078(2)  .029 Uiso d D 1 . H
  N11  .7306(3)  -.0223(3)  -.0301(2)  .0237(7) Uani d . 1 . N
  N21  .7591(4)  .0678(4)  .2539(2)  .0321(8) Uani d . 1 . N
  N31 1.1312(5)  .4017(4)  .0772(3)  .0462(11) Uani d . 1 . N
  C11  .6632(5)  -.1200(4)  -.1867(3)  .0319(10) Uani d . 1 . C
  H11A  .6354  -.0424  -.2279  .048 Uiso calc R 1 . H
  H11B  .5821  -.1858  -.1957  .048 Uiso calc R 1 . H
  H11C  .7471  -.1689  -.1953  .048 Uiso calc R 1 . H
  C12  .7004(4)  -.0646(4)  -.0986(3)  .0224(8) Uani d . 1 . C
  C21  .7172(5)  .0788(4)  .4039(2)  .0283(9) Uani d . 1 . C
  H21A  .8108  .0852  .4485  .043 Uiso calc R 1 . H
  H21B  .6662  -.0058  .4135  .043 Uiso calc R 1 . H
  H21C  .6590  .1619  .4069  .043 Uiso calc R 1 . H
  C22  .7403(5)  .0716(4)  .3194(3)  .0269(9) Uani d . 1 . C
  C31 1.3417(7)  .5754(7)  .1285(3)  .089(3) Uani d . 1 . C
  H31A 1.3196  .6441  .1680  .133 Uiso calc R 1 . H
  H31B 1.3555  .6242  .0783  .133 Uiso calc R 1 . H
  H31C 1.4303  .5245  .1585  .133 Uiso calc R 1 . H
  C32 1.2239(5)  .4779(5)  .1006(3)  .0384(11) Uani d . 1 . C
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
  Er1  .01657(9)  .01680(9)  .01342(9)  -.00256(7)  .00537(6)  -.00142(7)
  Cl1  .0260(5)  .0240(5)  .0248(5)  .0037(4)  .0079(4)  .0000(4)
  Cl2  .0239(5)  .0181(4)  .0184(4)  -.0030(3)  .0052(4)  -.0033(3)
  Cl3  .0189(4)  .0242(5)  .0253(5)  -.0005(4)  .0038(4)  .0008(4)
  O1  .0320(17)  .0307(16)  .0199(15)  -.0168(12)  .0128(13)  -.0068(12)
  O2  .0269(15)  .0270(15)  .0190(15)  -.0107(12)  .0072(12)  -.0009(12)
  N11  .0242(17)  .0273(17)  .0208(18)  -.0076(14)  .0083(14)  -.0057(14)
  N21  .041(2)  .037(2)  .0216(18)  -.0215(17)  .0142(16)  -.0054(15)
  N31  .055(3)  .058(3)  .031(2)  -.031(2)  .021(2)  -.0055(19)
  C11  .041(3)  .033(2)  .021(2)  -.0021(19)  .0078(19)  -.0070(18)
  C12  .0198(19)  .023(2)  .025(2)  -.0048(15)  .0081(16)  -.0018(16)
  C21  .038(2)  .031(2)  .019(2)  -.0004(18)  .0132(18)  -.0004(17)
  C22  .036(2)  .024(2)  .023(2)  -.0109(17)  .0113(18)  -.0033(17)
  C31  .107(6)  .111(6)  .032(3)  -.088(5)  -.005(3)  .005(3)
  C32  .048(3)  .050(3)  .020(2)  -.023(2)  .014(2)  -.002(2)
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
  Er1 O1 . 2.318(3) y
  Er1 O2 . 2.369(3) y
  Er1 N21 . 2.436(3) y
  Er1 N11 . 2.455(3) y
  Er1 Cl1 . 2.6132(9) y
  Er1 Cl3 . 2.6189(9) y
  Er1 Cl2 . 2.6443(9) y
  N11 C12 . 1.135(5) ?
  N21 C22 . 1.127(5) ?
  N31 C32 . 1.129(5) ?
  C11 C12 . 1.463(5) ?
  C21 C22 . 1.452(5) ?
  C31 C32 . 1.435(6) ?
_cod_database_code 2007105