#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001703.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_2001703
loop_
_publ_author_name
'Huyghe, M.'
'Lee, M.-R.'
'Jaulmes, S.'
'Quarton, M.'
_publ_section_title
;
 Structure de K₈Th(MoO₄)₆
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              950
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270192012204
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '8(K),Th,6(Mo O4)'
_chemical_formula_sum            'K8 Mo6 O24 Th'
_chemical_formula_weight         1504.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                75.87(3)
_cell_angle_beta                 96.81(2)
_cell_angle_gamma                118.440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2550(10)
_cell_length_b                   10.260(2)
_cell_length_c                   14.466(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1297.9(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6495
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        'aucune significative'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.6
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Incolore
_exptl_crystal_density_diffrn    3.86
_exptl_crystal_density_meas      3.77
_exptl_crystal_description       Plaquette
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.97
_refine_ls_goodness_of_fit_obs   1.89
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5124
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          5124
_reflns_number_total             6250
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            du1012.cif
_cod_data_source_block           du1012_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1298.0(10)
_cod_database_code               2001703
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Th .30845(6) .93292(6) .75066(3) .0083(3)
Mo(1) .65370(10) .27330(10) .64578(8) .0097(7)
Mo(2) .33090(10) .60710(10) .65582(8) .0110(7)
Mo(3) .00480(10) .94960(10) .64547(8) .0091(7)
Mo(4) .00090(10) .55230(10) .85171(8) .0092(7)
Mo(5) .33470(10) .20250(10) .85589(8) .0091(7)
Mo(6) .67280(10) .88750(10) .84422(8) .0106(7)
K(1) .9865(4) .2499(4) .7480(2) .020(2)
K(2) .6681(4) .5769(4) .7513(2) .019(2)
K(3) .3295(4) .3201(4) .5423(2) .019(2)
K(4) .6720(4) .9853(4) .5501(2) .021(2)
K(5) .9939(4) .6441(4) .5448(2) .020(2)
K(6) .3344(4) .5085(4) .9494(2) .019(2)
K(7) .6838(4) .2007(4) .9533(2) .023(2)
K(8) .9919(4) .8473(4) .9576(2) .018(2)
O(1) .8010(10) .284(2) .5901(8) .029(9)
O(2) .6320(10) .4360(10) .6016(8) .021(7)
O(3) .4900(10) .1000(10) .6305(7) .016(6)
O(4) .6890(10) .255(2) .7677(8) .032(9)
O(5) .351(2) .504(2) .7660(9) .050(10)
O(6) .4890(10) .6730(10) .5900(9) .028(8)
O(7) .1770(10) .4780(10) .6048(7) .021(7)
O(8) .3060(10) .7650(10) .6688(8) .024(8)
O(9) .0080(10) .1250(10) .6042(8) .021(7)
O(10) .8480(10) .8090(10) .6036(7) .018(7)
O(11) .0510(10) .9060(10) .7689(7) .025(7)
O(12) .1680(10) .9610(10) .6021(7) .018(7)
O(13) .9680(10) .5700(10) .7318(7) .030(8)
O(14) .8570(10) .5470(10) .9071(7) .025(8)
O(15) .0070(10) .3820(10) .8965(8) .028(8)
O(16) .1790(10) .7090(10) .8715(7) .017(6)
O(17) .1750(10) .1930(10) .8911(7) .023(8)
O(18) .4950(10) .3380(10) .9007(7) .014(6)
O(19) .3310(10) .0230(10) .8996(7) .020(7)
O(20) .3370(10) .2000(10) .7345(6) .015(7)
O(21) .8080(10) .0160(10) .9052(8) .021(7)
O(22) .5000(10) .8970(10) .8380(8) .025(8)
O(23) .745(2) .929(2) .7328(8) .040(10)
O(24) .6430(10) .7050(10) .9014(8) .024(7)
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_3
_geom_angle
_geom_angle_publ_flag
O(1) Mo(1) O(4) . . 108.7(6) yes
O(1) Mo(1) O(2) . . 110.8(6) yes
O(1) Mo(1) O(3) . . 107.8(6) yes
O(4) Mo(1) O(2) . . 109.3(6) yes
O(4) Mo(1) O(3) . . 106.8(5) yes
O(2) Mo(1) O(3) . . 113.3(5) yes
O(6) Mo(2) O(7) . . 111.1(6) yes
O(6) Mo(2) O(5) . . 107.8(6) yes
O(6) Mo(2) O(8) . . 110.0(6) yes
O(7) Mo(2) O(5) . . 105.1(6) yes
O(7) Mo(2) O(8) . . 111.6(5) yes
O(5) Mo(2) O(8) . . 111.1(6) yes
O(10) Mo(3) O(9) 2 3 110.6(5) yes
O(10) Mo(3) O(11) 2 . 116.6(5) yes
O(10) Mo(3) O(12) 2 . 109.2(5) yes
O(9) Mo(3) O(11) 3 . 116.2(6) yes
O(9) Mo(3) O(12) 3 . 108.1(5) yes
O(11) Mo(3) O(12) . . 94.4(5) yes
O(13) Mo(4) O(14) 2 2 109.6(6) yes
O(13) Mo(4) O(15) 2 . 108.3(6) yes
O(13) Mo(4) O(16) 2 . 108.9(5) yes
O(14) Mo(4) O(15) 2 . 108.4(6) yes
O(14) Mo(4) O(16) 2 . 112.2(5) yes
O(15) Mo(4) O(16) . . 109.3(5) yes
O(17) Mo(5) O(18) . . 112.4(5) yes
O(17) Mo(5) O(20) . . 114.5(5) yes
O(17) Mo(5) O(19) . . 108.8(5) yes
O(18) Mo(5) O(20) . . 116.7(5) yes
O(18) Mo(5) O(19) . . 107.8(5) yes
O(20) Mo(5) O(19) . . 94.7(5) yes
O(23) Mo(6) O(21) . 3 105.9(6) yes
O(23) Mo(6) O(24) . . 108.2(7) yes
O(23) Mo(6) O(22) . . 112.3(6) yes
O(21) Mo(6) O(24) 3 . 109.1(5) yes
O(21) Mo(6) O(22) 3 . 111.9(5) yes
O(24) Mo(6) O(22) . . 109.3(5) yes
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
Mo(1) O(1) . 1.740(10) yes
Mo(1) O(4) . 1.740(10) yes
Mo(1) O(2) . 1.750(10) yes
Mo(1) O(3) . 1.810(10) yes
Mo(2) O(6) . 1.730(10) yes
Mo(2) O(7) . 1.730(10) yes
Mo(2) O(5) . 1.740(10) yes
Mo(2) O(8) . 1.810(10) yes
Mo(3) O(10) 2 1.740(10) yes
Mo(3) O(9) 3 1.740(10) yes
Mo(3) O(11) . 1.800(10) yes
Mo(3) O(12) . 1.800(10) yes
Mo(4) O(13) 2 1.710(10) yes
Mo(4) O(14) 2 1.740(10) yes
Mo(4) O(15) . 1.740(10) yes
Mo(4) O(16) . 1.820(10) yes
Mo(5) O(17) . 1.720(10) yes
Mo(5) O(18) . 1.750(10) yes
Mo(5) O(20) . 1.770(10) yes
Mo(5) O(19) . 1.780(10) yes
Mo(6) O(23) . 1.730(10) yes
Mo(6) O(21) 3 1.730(10) yes
Mo(6) O(24) . 1.740(10) yes
Mo(6) O(22) . 1.820(10) yes
Th O(8) . 2.310(10) yes
Th O(22) . 2.330(10) yes
Th O(3) 3 2.390(10) yes
Th O(16) . 2.400(10) yes
Th O(12) . 2.480(10) yes
Th O(19) 3 2.490(10) yes
Th O(11) . 2.560(10) yes
Th O(20) 3 2.560(10) yes
K(1) O(15) 4 2.750(10) yes
K(1) O(9) 4 2.770(10) yes
K(1) O(7) 4 2.800(10) yes
K(1) O(17) 4 2.810(10) yes
K(1) O(1) . 2.860(10) yes
K(1) O(21) . 2.900(10) yes
K(1) O(23) 5 3.080(10) yes
K(1) O(4) . 3.120(10) yes
K(1) O(13) . 3.330(10) yes
K(1) O(5) 4 3.42(2) yes
K(1) O(11) 6 3.830(10) yes
K(1) O(20) 4 3.900(10) yes
K(2) O(2) . 2.780(10) yes
K(2) O(10) . 2.810(10) yes
K(2) O(18) . 2.830(10) yes
K(2) O(14) . 2.850(10) yes
K(2) O(24) . 2.890(10) yes
K(2) O(5) . 2.99(2) yes
K(2) O(6) . 3.070(10) yes
K(2) O(13) . 3.160(10) yes
K(2) O(23) . 3.25(2) yes
K(2) O(4) . 3.360(10) yes
K(2) O(20) . 3.780(10) yes
K(2) O(11) 4 3.800(10) yes
K(3) O(2) 7 2.730(10) yes
K(3) O(20) . 2.760(10) yes
K(3) O(10) 7 2.770(10) yes
K(3) O(6) 7 2.790(10) yes
K(3) O(2) . 2.850(10) yes
K(3) O(9) . 3.030(10) yes
K(3) O(7) . 3.060(10) yes
K(3) O(12) 5 3.170(10) yes
K(3) O(3) . 3.320(10) yes
K(3) O(6) . 3.410(10) yes
K(4) O(23) . 2.660(10) yes
K(4) O(12) 8 2.690(10) yes
K(4) O(6) . 2.780(10) yes
K(4) O(1) 3 2.880(10) yes
K(4) O(3) 7 3.010(10) yes
K(4) O(10) . 3.040(10) yes
K(4) O(3) 3 3.080(10) yes
K(4) O(9) 9 3.120(10) yes
K(4) O(8) 8 3.510(10) yes
K(4) O(8) . 3.700(10) yes
K(5) O(13) . 2.630(10) yes
K(5) O(1) 10 2.750(10) yes
K(5) O(7) 7 2.770(10) yes
K(5) O(9) 7 2.790(10) yes
K(5) O(7) 4 3.010(10) yes
K(5) O(10) . 3.040(10) yes
K(5) O(12) 4 3.140(10) yes
K(5) O(1) . 3.190(10) yes
K(5) O(8) 4 3.310(10) yes
K(5) O(2) . 3.360(10) yes
K(6) O(5) . 2.690(10) yes
K(6) O(24) 11 2.750(10) yes
K(6) O(14) 11 2.790(10) yes
K(6) O(24) . 2.880(10) yes
K(6) O(18) 11 2.900(10) yes
K(6) O(15) . 3.040(10) yes
K(6) O(16) . 3.100(10) yes
K(6) O(17) . 3.140(10) yes
K(6) O(18) . 3.140(10) yes
K(6) O(22) . 3.530(10) yes
K(7) O(4) . 2.610(10) yes
K(7) O(19) 12 2.680(10) yes
K(7) O(18) . 2.840(10) yes
K(7) O(16) 11 2.880(10) yes
K(7) O(21) . 2.970(10) yes
K(7) O(15) 4 3.020(10) yes
K(7) O(14) . 3.060(10) yes
K(7) O(19) . 3.280(10) yes
K(7) O(22) 11 3.420(10) yes
K(7) O(22) 5 3.500(10) yes
K(8) O(11) 4 2.720(10) yes
K(8) O(15) 11 2.750(10) yes
K(8) O(17) 11 2.770(10) yes
K(8) O(21) 13 2.780(10) yes
K(8) O(14) . 2.960(10) yes
K(8) O(21) 3 3.040(10) yes
K(8) O(17) 9 3.070(10) yes
K(8) O(19) 9 3.170(10) yes
K(8) O(24) . 3.240(10) yes
K(8) O(16) 4 3.360(10) yes
