#------------------------------------------------------------------------------
#$Date: 2018-09-01 17:38:44 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/15/4331599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331599
loop_
_publ_author_name
'Mudring, Anja-Verena'
'Timofte, Tudor'
'Babai, Arash'
_publ_section_title
;
 Cluster-Type Basic Lanthanide Iodides
 [M6(μ6-O)(μ3-OH)8(H2O)24]I8(H2O)8(M = Nd, Eu, Tb, Dy)
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5166
_journal_paper_doi               10.1021/ic051234s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Dy12 I16 O82'
_chemical_formula_weight         5292.40
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           shelxl-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.9634(5)
_cell_length_b                   14.8613(7)
_cell_length_c                   14.9188(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2874.2(2)
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41933
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    12.078
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(fo²)+(0.0461p)²+0.0063p] where p=(fo²+2fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2351
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic051234ssup1.cif
_cod_data_source_block           abscor
_cod_depositor_comments
;
 Changing the capitalization of _atom_type_symbol data item
 values and the values of related data items (e. g. _atom_site_type_symbol).
 Updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-05

The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (20
times).

'_atom_site_refinement_flags' value 's' changed to 'S'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (10
times).

'_atom_site_refinement_flags' value 'p' changed to 'P'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'dy12 i16 o82'
_cod_database_code               4331599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
dy1 Dy 0.5000 0.5000 0.33324(4) 0.0631(4) Uani 1 2 d S
dy2 Dy 0.46092(4) 0.66684(4) 0.5000 0.0614(4) Uani 1 2 d S
dy3 Dy 0.69377(4) 0.53388(4) 0.5000 0.0619(4) Uani 1 2 d S
i1 I 0.5000 0.0000 -0.35014(10) 0.1344(7) Uani 1 2 d S
i2 I 0.28273(6) 0.21874(6) -0.26216(6) 0.1032(5) Uani 1 1 d .
i3 I 0.49289(11) 0.32385(9) 0.0000 0.1047(5) Uani 1 2 d S
o1 O 0.5000 0.5000 0.5000 0.062(2) Uani 1 4 d S
o2 O 0.6374(4) 0.4208(4) 0.3987(4) 0.0623(13) Uani 1 1 d .
o3 O 0.5909(4) 0.6187(4) 0.6002(4) 0.0611(13) Uani 1 1 d .
o4 O 0.3443(11) 0.4719(10) 0.2261(7) 0.162(5) Uani 1 1 d .
o5 O 0.5265(9) 0.3788(8) 0.2274(6) 0.125(3) Uani 1 1 d .
o6 O 0.4388(6) 0.7672(5) 0.6329(6) 0.093(2) Uani 1 1 d .
o7 O 0.5819(9) 0.7996(7) 0.5000 0.095(3) Uani 1 2 d S
o8 O 0.2913(9) 0.7398(8) 0.5000 0.096(3) Uani 1 2 d S
o9 O 0.8446(8) 0.4310(9) 0.5000 0.099(3) Uani 1 2 d S
o10 O 0.8038(5) 0.5516(6) 0.6337(5) 0.092(2) Uani 1 1 d .
o11 O 0.7782(9) 0.6862(9) 0.5000 0.111(4) Uani 1 2 d S
o12 O 0.0075(6) 0.6169(7) 0.6323(6) 0.108(2) Uani 1 1 d .
o13 O 0.231(2) 0.4210(16) 0.062(2) 0.158(9) Uani 0.50 1 d P
o14 O 0.294(2) 0.5419(19) 0.0732(18) 0.154(8) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Dy Dy -0.1892 4.4098 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
o2 dy1 o2 130.8(3) 2_665 .
o2 dy1 o3 80.08(19) 2_665 6_556
o2 dy1 o3 79.60(19) . 6_556
o2 dy1 o3 79.60(19) 2_665 5_666
o2 dy1 o3 80.08(19) . 5_666
o3 dy1 o3 129.8(3) 6_556 5_666
o2 dy1 o5 138.8(3) 2_665 .
o2 dy1 o5 77.9(3) . .
o3 dy1 o5 140.0(3) 6_556 .
o3 dy1 o5 77.7(3) 5_666 .
o2 dy1 o5 77.9(3) 2_665 2_665
o2 dy1 o5 138.8(3) . 2_665
o3 dy1 o5 77.7(3) 6_556 2_665
o3 dy1 o5 140.0(3) 5_666 2_665
o5 dy1 o5 98.5(5) . 2_665
o2 dy1 o1 65.41(14) 2_665 .
o2 dy1 o1 65.41(14) . .
o3 dy1 o1 64.91(13) 6_556 .
o3 dy1 o1 64.91(13) 5_666 .
o5 dy1 o1 130.7(3) . .
o5 dy1 o1 130.7(3) 2_665 .
o2 dy1 o4 75.4(4) 2_665 .
o2 dy1 o4 139.6(4) . .
o3 dy1 o4 140.3(4) 6_556 .
o3 dy1 o4 75.5(3) 5_666 .
o5 dy1 o4 65.8(4) . .
o5 dy1 o4 67.0(4) 2_665 .
o1 dy1 o4 127.8(3) . .
o2 dy1 o4 139.6(4) 2_665 2_665
o2 dy1 o4 75.4(4) . 2_665
o3 dy1 o4 75.5(3) 6_556 2_665
o3 dy1 o4 140.3(4) 5_666 2_665
o5 dy1 o4 67.0(4) . 2_665
o5 dy1 o4 65.8(4) 2_665 2_665
o1 dy1 o4 127.8(3) . 2_665
o4 dy1 o4 104.4(6) . 2_665
o2 dy1 dy2 41.39(13) 2_665 .
o2 dy1 dy2 99.60(14) . .
o3 dy1 dy2 41.26(13) 6_556 .
o3 dy1 dy2 99.04(14) 5_666 .
o5 dy1 dy2 176.2(3) . .
o5 dy1 dy2 85.2(3) 2_665 .
o1 dy1 dy2 45.488(9) . .
o4 dy1 dy2 115.5(3) . .
o4 dy1 dy2 115.3(3) 2_665 .
o2 dy1 dy2 99.60(14) 2_665 5_666
o2 dy1 dy2 41.39(13) . 5_666
o3 dy1 dy2 99.04(14) 6_556 5_666
o3 dy1 dy2 41.26(13) 5_666 5_666
o5 dy1 dy2 85.2(3) . 5_666
o5 dy1 dy2 176.2(3) 2_665 5_666
o1 dy1 dy2 45.488(9) . 5_666
o4 dy1 dy2 115.3(3) . 5_666
o4 dy1 dy2 115.5(3) 2_665 5_666
dy2 dy1 dy2 90.976(18) . 5_666
o2 dy1 dy3 99.97(14) 2_665 .
o2 dy1 dy3 41.16(14) . .
o3 dy1 dy3 40.94(13) 6_556 .
o3 dy1 dy3 99.47(13) 5_666 .
o5 dy1 dy3 117.4(3) . .
o5 dy1 dy3 116.7(3) 2_665 .
o1 dy1 dy3 45.839(9) . .
o4 dy1 dy3 173.6(3) . .
o4 dy1 dy3 82.0(3) 2_665 .
dy2 dy1 dy3 60.890(14) . .
dy2 dy1 dy3 60.638(14) 5_666 .
o3 dy2 o3 78.5(3) . 6_556
o3 dy2 o2 79.25(18) . 5_666
o3 dy2 o2 128.38(19) 6_556 5_666
o3 dy2 o2 128.38(19) . 2_665
o3 dy2 o2 79.25(18) 6_556 2_665
o2 dy2 o2 79.3(3) 5_666 2_665
o3 dy2 o8 140.65(13) . .
o3 dy2 o8 140.65(13) 6_556 .
o2 dy2 o8 76.2(3) 5_666 .
o2 dy2 o8 76.2(3) 2_665 .
o3 dy2 o6 76.1(2) . .
o3 dy2 o6 139.9(2) 6_556 .
o2 dy2 o6 76.1(2) 5_666 .
o2 dy2 o6 140.7(2) 2_665 .
o8 dy2 o6 68.5(2) . .
o3 dy2 o6 139.9(2) . 6_556
o3 dy2 o6 76.1(2) 6_556 6_556
o2 dy2 o6 140.7(2) 5_666 6_556
o2 dy2 o6 76.1(2) 2_665 6_556
o8 dy2 o6 68.5(2) . 6_556
o6 dy2 o6 105.1(4) . 6_556
o3 dy2 o7 78.1(3) . .
o3 dy2 o7 78.1(3) 6_556 .
o2 dy2 o7 139.97(14) 5_666 .
o2 dy2 o7 139.97(14) 2_665 .
o8 dy2 o7 102.2(4) . .
o6 dy2 o7 66.7(2) . .
o6 dy2 o7 66.7(2) 6_556 .
o3 dy2 o1 63.94(14) . .
o3 dy2 o1 63.94(14) 6_556 .
o2 dy2 o1 64.44(13) 5_666 .
o2 dy2 o1 64.44(13) 2_665 .
o8 dy2 o1 127.8(3) . .
o6 dy2 o1 127.4(2) . .
o6 dy2 o1 127.4(2) 6_556 .
o7 dy2 o1 130.0(3) . .
o3 dy2 dy1 97.48(13) . .
o3 dy2 dy1 40.83(13) 6_556 .
o2 dy2 dy1 98.04(14) 5_666 .
o2 dy2 dy1 40.96(13) 2_665 .
o8 dy2 dy1 115.91(18) . .
o6 dy2 dy1 171.9(2) . .
o6 dy2 dy1 82.9(2) 6_556 .
o7 dy2 dy1 117.26(17) . .
o1 dy2 dy1 44.512(9) . .
o3 dy2 dy1 40.83(13) . 5_666
o3 dy2 dy1 97.48(13) 6_556 5_666
o2 dy2 dy1 40.96(13) 5_666 5_666
o2 dy2 dy1 98.04(14) 2_665 5_666
o8 dy2 dy1 115.91(18) . 5_666
o6 dy2 dy1 82.9(2) . 5_666
o6 dy2 dy1 171.9(2) 6_556 5_666
o7 dy2 dy1 117.26(17) . 5_666
o1 dy2 dy1 44.512(9) . 5_666
dy1 dy2 dy1 89.024(18) . 5_666
o3 dy2 dy3 98.43(14) . 5_666
o3 dy2 dy3 98.43(14) 6_556 5_666
o2 dy2 dy3 40.80(13) 5_666 5_666
o2 dy2 dy3 40.80(13) 2_665 5_666
o8 dy2 dy3 82.3(3) . 5_666
o6 dy2 dy3 115.56(18) . 5_666
o6 dy2 dy3 115.56(18) 6_556 5_666
o7 dy2 dy3 175.4(3) . 5_666
o1 dy2 dy3 45.460(13) . 5_666
dy1 dy2 dy3 59.988(11) . 5_666
dy1 dy2 dy3 59.988(11) 5_666 5_666
o3 dy3 o3 78.3(3) . 6_556
o3 dy3 o2 127.24(19) . .
o3 dy3 o2 78.55(19) 6_556 .
o3 dy3 o2 78.55(19) . 6_556
o3 dy3 o2 127.24(18) 6_556 6_556
o2 dy3 o2 79.0(3) . 6_556
o3 dy3 o10 76.0(2) . .
o3 dy3 o10 141.2(2) 6_556 .
o2 dy3 o10 140.2(2) . .
o2 dy3 o10 74.9(2) 6_556 .
o3 dy3 o10 141.2(2) . 6_556
o3 dy3 o10 76.0(2) 6_556 6_556
o2 dy3 o10 74.9(2) . 6_556
o2 dy3 o10 140.2(2) 6_556 6_556
o10 dy3 o10 107.9(4) . 6_556
o3 dy3 o9 140.54(14) . .
o3 dy3 o9 140.54(14) 6_556 .
o2 dy3 o9 78.9(3) . .
o2 dy3 o9 78.9(3) 6_556 .
o10 dy3 o9 67.1(2) . .
o10 dy3 o9 67.1(2) 6_556 .
o3 dy3 o11 76.4(3) . .
o3 dy3 o11 76.4(3) 6_556 .
o2 dy3 o11 140.43(14) . .
o2 dy3 o11 140.43(14) 6_556 .
o10 dy3 o11 69.6(3) . .
o10 dy3 o11 69.6(3) 6_556 .
o9 dy3 o11 102.2(4) . .
o3 dy3 o1 63.40(13) . .
o3 dy3 o1 63.40(13) 6_556 .
o2 dy3 o1 63.84(13) . .
o2 dy3 o1 63.84(13) 6_556 .
o10 dy3 o1 126.03(18) . .
o10 dy3 o1 126.03(18) 6_556 .
o9 dy3 o1 130.6(3) . .
o11 dy3 o1 127.1(3) . .
o3 dy3 dy1 96.81(13) . .
o3 dy3 dy1 40.43(13) 6_556 .
o2 dy3 dy1 40.57(13) . .
o2 dy3 dy1 97.30(13) 6_556 .
o10 dy3 dy1 170.18(18) . .
o10 dy3 dy1 81.88(18) 6_556 .
o9 dy3 dy1 117.86(19) . .
o11 dy3 dy1 115.7(2) . .
o1 dy3 dy1 44.161(9) . .
o3 dy3 dy1 40.43(13) . 5_666
o3 dy3 dy1 96.81(13) 6_556 5_666
o2 dy3 dy1 97.30(13) . 5_666
o2 dy3 dy1 40.57(13) 6_556 5_666
o10 dy3 dy1 81.88(18) . 5_666
o10 dy3 dy1 170.18(18) 6_556 5_666
o9 dy3 dy1 117.86(19) . 5_666
o11 dy3 dy1 115.7(2) . 5_666
o1 dy3 dy1 44.161(9) . 5_666
dy1 dy3 dy1 88.322(18) . 5_666
o3 dy3 dy2 97.34(13) . 5_666
o3 dy3 dy2 97.34(13) 6_556 5_666
o2 dy3 dy2 40.64(13) . 5_666
o2 dy3 dy2 40.64(13) 6_556 5_666
o10 dy3 dy2 114.31(19) . 5_666
o10 dy3 dy2 114.31(19) 6_556 5_666
o9 dy3 dy2 85.9(3) . 5_666
o11 dy3 dy2 171.9(3) . 5_666
o1 dy3 dy2 44.755(12) . 5_666
dy1 dy3 dy2 59.374(10) . 5_666
dy1 dy3 dy2 59.374(10) 5_666 5_666
dy1 o1 dy1 180.0 5_666 .
dy1 o1 dy2 90.0 5_666 5_666
dy1 o1 dy2 90.0 . 5_666
dy1 o1 dy2 90.0 5_666 .
dy1 o1 dy2 90.0 . .
dy2 o1 dy2 180.0 5_666 .
dy1 o1 dy3 90.0 5_666 5_666
dy1 o1 dy3 90.0 . 5_666
dy2 o1 dy3 90.215(18) 5_666 5_666
dy2 o1 dy3 89.785(18) . 5_666
dy1 o1 dy3 90.0 5_666 .
dy1 o1 dy3 90.0 . .
dy2 o1 dy3 89.785(18) 5_666 .
dy2 o1 dy3 90.215(18) . .
dy3 o1 dy3 180.0 5_666 .
dy1 o2 dy2 97.65(19) . 5_666
dy1 o2 dy3 98.3(2) . .
dy2 o2 dy3 98.6(2) 5_666 .
dy1 o3 dy2 97.91(19) 5_666 .
dy1 o3 dy3 98.6(2) 5_666 .
dy2 o3 dy3 99.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
dy1 o2 2.347(5) 2_665
dy1 o2 2.347(5) .
dy1 o3 2.343(6) 6_556
dy1 o3 2.343(6) 5_666
dy1 o5 2.419(9) .
dy1 o5 2.419(9) 2_665
dy1 o1 2.4879(6) .
dy1 o4 2.609(12) .
dy1 o4 2.609(12) 2_665
dy1 dy2 3.5488(6) .
dy1 dy2 3.5488(6) 5_666
dy1 dy3 3.5711(6) .
dy2 o3 2.363(5) .
dy2 o3 2.363(5) 6_556
dy2 o2 2.367(6) 5_666
dy2 o2 2.367(6) 2_665
dy2 o8 2.452(11) .
dy2 o6 2.497(8) .
dy2 o6 2.497(8) 6_556
dy2 o7 2.520(11) .
dy2 o1 2.5307(6) .
dy2 dy1 3.5488(6) 5_666
dy2 dy3 3.5943(8) 5_666
dy3 o3 2.367(5) .
dy3 o3 2.367(5) 6_556
dy3 o2 2.375(6) .
dy3 o2 2.375(6) 6_556
dy3 o10 2.466(7) .
dy3 o10 2.466(7) 6_556
dy3 o9 2.483(11) .
dy3 o11 2.515(12) .
dy3 o1 2.5619(5) .
dy3 dy1 3.5711(6) 5_666
dy3 dy2 3.5943(8) 5_666
o1 dy1 2.4879(6) 5_666
o1 dy2 2.5307(6) 5_666
o1 dy3 2.5619(5) 5_666
o2 dy2 2.367(6) 5_666
o3 dy1 2.343(5) 5_666
o13 o13 1.85(6) 6
