#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006541
loop_
_publ_author_name
'Tsuchiya, S.'
'Hanaue, Y.'
'Kimura, E.'
'Ishizawa, N.'
_publ_section_title
;
 Ba~2~ErCl~7~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1180
_journal_page_last               1181
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Ba2 Cl7 Er'
_chemical_formula_weight         690.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.48(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.500(5)
_cell_length_b                   15.507(4)
_cell_length_c                   6.804(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      23.31
_cell_volume                     1107.8(9)
_computing_data_reduction
Xtal3.4_ADDREF_SORTRF_(Hall,_King_&_Stewart,_1995)
_computing_molecular_graphics    xtal3.4
_computing_publication_material  Xtal3.4_BONDLA_CIFIO
_computing_structure_refinement  xtal3.4_CRYLSQ
_computing_structure_solution    Xtal3.4_GENTAN
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         12kW_Rigaku_rotating
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .09
_diffrn_reflns_av_sigmaI/netI    .063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12921
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    16.16
_exptl_absorpt_correction_T_max  0.0485
_exptl_absorpt_correction_T_min  0.0200
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.138
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.666
_refine_diff_density_min         -2.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.442
_refine_ls_goodness_of_fit_obs   1.527
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .03
_refine_ls_wR_factor_obs         .029
_reflns_number_observed          2760
_reflns_number_total             3193
_reflns_observed_criterion       refl_observed_if_F____>3.000_sigma(F___)
_[local]_cod_data_source_file    ta1137.cif
_[local]_cod_data_source_block   d
_[local]_cod_cif_authors_sg_Hall '-P 2yab '
_[local]_cod_chemical_formula_sum_orig 'Ba2 Er1 Cl7'
_cod_database_code               2006541
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
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_
_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
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_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er -.723 4.958 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Ba -.613 2.282 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cl .132 .159 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-8 0 0
8 0 0
0 12 0
0 0 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
Cl1 Er Cl2 3_666 4_565 2_656 119.95(4)
Cl1 Er Cl3 3_666 4_565 3_666 75.38(5)
Cl1 Er Cl4 3_666 4_565 2_655 81.22(5)
Cl1 Er Cl5 3_666 4_565 2_655 77.12(5)
Cl1 Er Cl6 3_666 4_565 2_556 89.54(5)
Cl1 Er Cl7 3_666 4_565 4 157.80(5)
Cl2 Er Cl3 2_656 4_565 3_666 72.89(5)
Cl2 Er Cl4 2_656 4_565 2_655 74.82(6)
Cl2 Er Cl5 2_656 4_565 2_655 143.77(4)
Cl2 Er Cl6 2_656 4_565 2_556 127.55(6)
Cl2 Er Cl7 2_656 4_565 4 76.38(5)
Cl3 Er Cl4 3_666 4_565 2_655 122.17(4)
Cl3 Er Cl5 3_666 4_565 2_655 142.78(4)
Cl3 Er Cl6 3_666 4_565 2_556 74.82(5)
Cl3 Er Cl7 3_666 4_565 4 126.08(5)
Cl4 Er Cl5 2_655 4_565 2_655 77.08(5)
Cl4 Er Cl6 2_655 4_565 2_556 157.05(5)
Cl4 Er Cl7 2_655 4_565 4 89.76(5)
Cl5 Er Cl6 2_655 4_565 2_556 80.40(6)
Cl5 Er Cl7 2_655 4_565 4 81.12(5)
Cl6 Er Cl7 2_556 4_565 4 91.12(6)
Cl1 Ba1 Cl3 3_666 . 3_666 63.05(5)
Cl1 Ba1 Cl4 3_666 . 1_565 110.98(5)
Cl1 Ba1 Cl5 3_666 . 1_565 107.79(5)
Cl1 Ba1 Cl2 3_666 . 1_565 168.10(4)
Cl1 Ba1 Cl7 3_666 . 3_666 124.94(5)
Cl1 Ba1 Cl2 3_666 . 3_666 100.42(4)
Cl1 Ba1 Cl4 3_666 . 3_665 65.93(4)
Cl1 Ba1 Cl6 3_666 . 3_666 68.63(5)
Cl3 Ba1 Cl4 3_666 . 1_565 163.28(3)
Cl3 Ba1 Cl5 3_666 . 1_565 132.70(4)
Cl3 Ba1 Cl2 3_666 . 1_565 118.02(5)
Cl3 Ba1 Cl7 3_666 . 3_666 67.55(4)
Cl3 Ba1 Cl2 3_666 . 3_666 69.34(4)
Cl3 Ba1 Cl4 3_666 . 3_665 97.86(4)
Cl3 Ba1 Cl6 3_666 . 3_666 65.92(4)
Cl4 Ba1 Cl5 1_565 . 1_565 63.40(4)
Cl4 Ba1 Cl2 1_565 . 1_565 64.36(5)
Cl4 Ba1 Cl7 1_565 . 3_666 123.02(5)
Cl4 Ba1 Cl2 1_565 . 3_666 97.81(4)
Cl4 Ba1 Cl4 1_565 . 3_665 66.03(4)
Cl4 Ba1 Cl6 1_565 . 3_666 128.19(4)
Cl5 Ba1 Cl2 1_565 . 1_565 80.39(5)
Cl5 Ba1 Cl7 1_565 . 3_666 88.41(5)
Cl5 Ba1 Cl2 1_565 . 3_666 150.19(4)
Cl5 Ba1 Cl4 1_565 . 3_665 121.51(5)
Cl5 Ba1 Cl6 1_565 . 3_666 67.78(5)
Cl2 Ba1 Cl7 1_565 . 3_666 62.67(4)
Cl2 Ba1 Cl2 1_565 . 3_666 70.32(4)
Cl2 Ba1 Cl4 1_565 . 3_665 102.55(4)
Cl2 Ba1 Cl6 1_565 . 3_666 123.11(4)
Cl7 Ba1 Cl2 3_666 . 3_666 83.14(5)
Cl7 Ba1 Cl4 3_666 . 3_665 145.33(4)
Cl7 Ba1 Cl6 3_666 . 3_666 70.32(5)
Cl2 Ba1 Cl4 3_666 . 3_665 62.18(5)
Cl2 Ba1 Cl6 3_666 . 3_666 133.91(5)
Cl4 Ba1 Cl6 3_665 . 3_666 134.15(5)
Cl1 Ba2 Cl5 3_666 1_554 2_655 63.46(4)
Cl1 Ba2 Cl3 3_666 1_554 3_665 65.29(5)
Cl1 Ba2 Cl6 3_666 1_554 2 122.45(4)
Cl1 Ba2 Cl7 3_666 1_554 2 131.49(4)
Cl1 Ba2 Cl2 3_666 1_554 3_665 99.79(4)
Cl1 Ba2 Cl3 3_666 1_554 2 159.43(4)
Cl1 Ba2 Cl1 3_666 1_554 2_556 109.88(5)
Cl1 Ba2 Cl4 3_666 1_554 3_665 63.73(4)
Cl5 Ba2 Cl3 2_655 1_554 3_665 79.12(4)
Cl5 Ba2 Cl6 2_655 1_554 2 86.91(5)
Cl5 Ba2 Cl7 2_655 1_554 2 71.71(5)
Cl5 Ba2 Cl2 2_655 1_554 3_665 149.05(4)
Cl5 Ba2 Cl3 2_655 1_554 2 137.11(4)
Cl5 Ba2 Cl1 2_655 1_554 2_556 109.95(5)
Cl5 Ba2 Cl4 2_655 1_554 3_665 120.66(4)
Cl3 Ba2 Cl6 3_665 1_554 2 61.15(4)
Cl3 Ba2 Cl7 3_665 1_554 2 123.88(4)
Cl3 Ba2 Cl2 3_665 1_554 3_665 70.06(4)
Cl3 Ba2 Cl3 3_665 1_554 2 112.83(5)
Cl3 Ba2 Cl1 3_665 1_554 2_556 167.15(4)
Cl3 Ba2 Cl4 3_665 1_554 3_665 101.55(4)
Cl6 Ba2 Cl7 2 1_554 2 70.23(5)
Cl6 Ba2 Cl2 2 1_554 3_665 80.88(5)
Cl6 Ba2 Cl3 2 1_554 2 67.01(5)
Cl6 Ba2 Cl1 2 1_554 2_556 126.82(4)
Cl6 Ba2 Cl4 2 1_554 3_665 145.64(4)
Cl7 Ba2 Cl2 2 1_554 3_665 128.64(4)
Cl7 Ba2 Cl3 2 1_554 2 67.71(4)
Cl7 Ba2 Cl1 2 1_554 2_556 68.57(4)
Cl7 Ba2 Cl4 2 1_554 3_665 134.56(4)
Cl2 Ba2 Cl3 3_665 1_554 2 62.08(4)
Cl2 Ba2 Cl1 3_665 1_554 2_556 100.07(4)
Cl2 Ba2 Cl4 3_665 1_554 3_665 64.94(5)
Cl3 Ba2 Cl1 2 1_554 2_556 67.14(5)
Cl3 Ba2 Cl4 2 1_554 3_665 97.96(4)
Cl1 Ba2 Cl4 2_556 1_554 3_665 66.19(4)
Er Cl1 Ba1 4_565 3_666 . 112.30(5)
Er Cl1 Ba2 4_565 3_666 1_554 97.40(5)
Er Cl1 Ba2 4_565 3_666 4_564 107.70(5)
Ba1 Cl1 Ba2 . 3_666 1_554 115.39(5)
Ba1 Cl1 Ba2 . 3_666 4_564 111.99(5)
Ba2 Cl1 Ba2 1_554 3_666 4_564 110.99(5)
Er Cl2 Ba1 4_565 2_656 2_646 102.89(5)
Er Cl2 Ba1 4_565 2_656 4_565 110.18(6)
Er Cl2 Ba2 4_565 2_656 4_565 109.12(5)
Ba1 Cl2 Ba1 2_646 2_656 4_565 109.68(5)
Ba1 Cl2 Ba2 2_646 2_656 4_565 115.60(5)
Ba1 Cl2 Ba2 4_565 2_656 4_565 109.16(4)
Er Cl3 Ba1 4_565 3_666 . 109.26(5)
Er Cl3 Ba2 4_565 3_666 . 106.94(5)
Er Cl3 Ba2 4_565 3_666 4_565 111.77(5)
Ba1 Cl3 Ba2 . 3_666 . 111.12(4)
Ba1 Cl3 Ba2 . 3_666 4_565 102.30(4)
Ba2 Cl3 Ba2 . 3_666 4_565 115.37(5)
Er Cl4 Ba1 4_565 2_655 2_645 97.18(5)
Er Cl4 Ba1 4_565 2_655 4_565 112.50(6)
Er Cl4 Ba2 4_565 2_655 4_564 104.69(5)
Ba1 Cl4 Ba1 2_645 2_655 4_565 113.97(5)
Ba1 Cl4 Ba2 2_645 2_655 4_564 111.84(5)
Ba1 Cl4 Ba2 4_565 2_655 4_564 114.90(5)
Er Cl5 Ba2 4_565 2_655 1_554 103.07(5)
Er Cl5 Ba1 4_565 2_655 2_645 103.12(5)
Ba2 Cl5 Ba1 1_554 2_655 2_645 144.60(5)
Er Cl6 Ba2 4_565 2_556 . 105.73(6)
Er Cl6 Ba1 4_565 2_556 4_465 150.69(8)
Ba2 Cl6 Ba1 . 2_556 4_465 96.81(5)
Er Cl7 Ba1 4_565 4 2_646 105.64(6)
Er Cl7 Ba2 4_565 4 3_666 146.20(7)
Ba1 Cl7 Ba2 2_646 4 3_666 99.10(5)
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
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)