data_2006541
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1180
_journal_page_last   1181
_publ_section_title
;
Ba~2~ErCl~7~
;
loop_
_publ_author_name
  'Tsuchiya, S.'
  'Hanaue, Y.'
  'Kimura, E.'
  'Ishizawa, N.'
_chemical_formula_sum   'Ba2 Cl7 Er1'
_chemical_formula_weight   690.09
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall   '-P 2yab '
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,1/2+y,-z
  -x,-y,-z
  1/2+x,1/2-y,+z
_cell_length_a   10.500(5)
_cell_length_b   15.507(4)
_cell_length_c   6.804(4)
_cell_angle_alpha   90.00000
_cell_angle_beta   90.48(5)
_cell_angle_gamma   90.00000
_cell_volume   1107.8(9)
_cell_formula_units_Z   4
_cell_measurement_temperature   300
_exptl_crystal_density_diffrn   4.138
_diffrn_ambient_temperature   300
_refine_ls_R_factor_obs   .032
_refine_ls_wR_factor_obs   .029
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_calc_attached_atom
  Er .21800(2) .87310(2) .21710(3) .00761(11) Uani ? ?
  Ba1 .67645(3) .93899(2) .26434(5) .01187(15) Uani ? ?
  Ba2 .45075(3) .72011(2) .73642(5) .01169(15) Uani ? ?
  Cl1 .29497(13) .22765(10) .99903(17) .0134(6) Uani ? ?
  Cl2 .58531(12) .10476(10) .51206(19) .0129(6) Uani ? ?
  Cl3 .30217(11) .24251(10) .51080(17) .0115(6) Uani ? ?
  Cl4 .57089(12) .10431(10) .00044(18) .0135(6) Uani ? ?
  Cl5 .87671(12) .07056(10) .1300(2) .0168(6) Uani ? ?
  Cl6 .02893(14) .13999(13) .7107(3) .0309(9) Uani ? ?
  Cl7 .21336(16) .04075(12) .2929(3) .0278(8) Uani ? ?
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
  Er .00792(10) .00477(13) .01011(10) -.00092(8) -.00172(7) .00022(8)
  Ba1 .01189(14) .00674(18) .01696(14) -.00072(10) -.00237(11) -.00071(12)
  Ba2 .00912(13) .00990(19) .01602(14) .00119(10) -.00144(10) -.00022(12)
  Cl1 .0193(6) .0097(7) .0111(5) .0027(5) -.0004(4) .0011(5)
  Cl2 .0138(5) .0108(7) .0140(5) -.0005(4) -.0035(4) .0012(5)
  Cl3 .0116(5) .0110(7) .0119(5) -.0009(4) -.0012(4) -.0018(5)
  Cl4 .0120(5) .0149(8) .0135(5) -.0013(4) .0001(4) -.0007(5)
  Cl5 .0159(6) .0139(8) .0205(6) -.0040(5) -.0083(4) .0063(6)
  Cl6 .0111(6) .0337(11) .0480(10) .0059(5) .0050(6) .0258(8)
  Cl7 .0357(8) .0088(9) .0384(8) .0082(6) -.0207(7) -.0067(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Er Cl1 4_565 3_666 2.6953(16) ?
  Er Cl2 4_565 2_656 2.7777(16) ?
  Er Cl3 4_565 3_666 2.7532(16) ?
  Er Cl4 4_565 2_655 2.6986(16) ?
  Er Cl5 4_565 2_655 2.7000(19) ?
  Er Cl6 4_565 2_556 2.651(2) ?
  Er Cl7 4_565 4 2.651(2) ?
  Ba1 Cl1 . 3_666 3.1604(17) ?
  Ba1 Cl3 . 3_666 3.2105(17) ?
  Ba1 Cl4 . 1_565 3.3152(17) ?
  Ba1 Cl5 . 1_565 3.0743(17) ?
  Ba1 Cl2 . 1_565 3.2236(16) ?
  Ba1 Cl7 . 3_666 3.233(2) ?
  Ba1 Cl2 . 3_666 3.2247(18) ?
  Ba1 Cl4 . 3_665 3.2191(17) ?
  Ba1 Cl6 . 3_666 3.330(2) ?
  Ba2 Cl1 1_554 3_666 3.3081(18) ?
  Ba2 Cl5 1_554 2_655 3.0755(17) ?
  Ba2 Cl3 1_554 3_665 3.1573(17) ?
  Ba2 Cl6 1_554 2 3.295(3) ?
  Ba2 Cl7 1_554 2 3.277(2) ?
  Ba2 Cl2 1_554 3_665 3.2197(17) ?
  Ba2 Cl3 1_554 2 3.1509(17) ?
  Ba2 Cl1 1_554 2_556 3.1605(18) ?
  Ba2 Cl4 1_554 3_665 3.2676(17) ?