#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341198.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_4341198
loop_
_publ_author_name
'Yu, Na'
'Klepov, Vladislav V.'
'Modolo, Giuseppe'
'Bosbach, Dirk'
'Suleimanov, Evgeny V.'
'Gesing, Thorsten M.'
'Robben, Lars'
'Alekseev, Evgeny V.'
_publ_section_title
;
 Morphotropy and Temperature-Driven Polymorphism in A2Th(AsO4)2 (A = Li,
 Na, K, Rb, Cs) Series.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11231
_journal_page_last               11241
_journal_paper_doi               10.1021/ic5018246
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'As2 Li2 O8 Th'
_chemical_formula_weight         523.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1841(3)
_cell_length_b                   13.7468(4)
_cell_length_c                   5.63541(17)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8224
_cell_measurement_theta_min      3.7472
_cell_volume                     682.17(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3093
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    31.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.630
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+32.4703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1381
_reflns_number_total             1562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018246_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341195--4341199.cif.
;
_cod_original_cell_volume        682.17(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4341198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Th1 Th 0.61462(5) -0.13333(3) 0.93204(7) 0.00574(16) Uani 1 1 d .
As1 As 0.85231(15) -0.12836(10) 0.5897(2) 0.0091(3) Uani 1 1 d .
As2 As 0.37193(15) -0.13117(10) 1.2742(2) 0.0099(3) Uani 1 1 d .
O1 O 0.4928(10) -0.2179(7) 1.2216(17) 0.0117(18) Uani 1 1 d U
O2 O 0.7778(10) -0.0783(6) 0.3118(16) 0.0097(17) Uani 1 1 d U
O3 O 0.7442(11) -0.2231(7) 0.6442(17) 0.0132(19) Uani 1 1 d .
O4 O 0.1970(11) -0.1741(9) 1.1982(19) 0.023(2) Uani 1 1 d .
O5 O 0.8309(13) -0.0567(8) 0.818(2) 0.023(2) Uani 1 1 d .
O6 O 0.3981(12) -0.0501(8) 1.0632(18) 0.019(2) Uani 1 1 d U
O7 O 0.4322(14) -0.0870(8) 1.565(2) 0.026(2) Uani 1 1 d .
O8 O 1.0324(11) -0.1601(9) 0.6351(19) 0.024(3) Uani 1 1 d .
Li1 Li 0.107(3) -0.2425(19) 1.416(5) 0.026(6) Uani 1 1 d .
Li2 Li 1.211(5) -0.070(3) 0.688(8) 0.052(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Th Th -7.2400 8.8979 '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
O7 Th1 O2 145.2(4) 1_554 1_556
O7 Th1 O3 141.1(4) 1_554 4_556
O2 Th1 O3 73.7(3) 1_556 4_556
O7 Th1 O1 71.9(4) 1_554 4
O2 Th1 O1 141.8(3) 1_556 4
O3 Th1 O1 69.9(3) 4_556 4
O7 Th1 O5 94.5(4) 1_554 .
O2 Th1 O5 75.6(3) 1_556 .
O3 Th1 O5 98.9(4) 4_556 .
O1 Th1 O5 120.9(3) 4 .
O7 Th1 O1 111.1(4) 1_554 .
O2 Th1 O1 81.1(3) 1_556 .
O3 Th1 O1 63.4(3) 4_556 .
O1 Th1 O1 72.76(18) 4 .
O5 Th1 O1 154.1(3) . .
O7 Th1 O6 73.4(4) 1_554 3_657
O2 Th1 O6 71.9(3) 1_556 3_657
O3 Th1 O6 145.2(3) 4_556 3_657
O1 Th1 O6 144.8(3) 4 3_657
O5 Th1 O6 67.8(3) . 3_657
O1 Th1 O6 115.2(3) . 3_657
O7 Th1 O6 73.6(4) 1_554 .
O2 Th1 O6 86.6(3) 1_556 .
O3 Th1 O6 121.9(3) 4_556 .
O1 Th1 O6 103.0(3) 4 .
O5 Th1 O6 128.6(4) . .
O1 Th1 O6 59.8(3) . .
O6 Th1 O6 60.8(4) 3_657 .
O7 Th1 O3 85.2(4) 1_554 .
O2 Th1 O3 115.8(3) 1_556 .
O3 Th1 O3 70.91(18) 4_556 .
O1 Th1 O3 61.9(3) 4 .
O5 Th1 O3 59.7(3) . .
O1 Th1 O3 123.8(3) . .
O6 Th1 O3 121.0(3) 3_657 .
O6 Th1 O3 157.4(3) . .
O7 Th1 As1 84.5(3) 1_554 .
O2 Th1 As1 99.7(2) 1_556 .
O3 Th1 As1 89.5(2) 4_556 .
O1 Th1 As1 91.2(2) 4 .
O5 Th1 As1 29.7(2) . .
O1 Th1 As1 151.7(2) . .
O6 Th1 As1 91.5(2) 3_657 .
O6 Th1 As1 148.3(2) . .
O3 Th1 As1 31.0(2) . .
O7 Th1 As2 94.6(3) 1_554 .
O2 Th1 As2 80.2(2) 1_556 .
O3 Th1 As2 92.1(2) 4_556 .
O1 Th1 As2 89.9(2) 4 .
O5 Th1 As2 149.2(2) . .
O1 Th1 As2 30.0(2) . .
O6 Th1 As2 86.8(2) 3_657 .
O6 Th1 As2 30.0(2) . .
O3 Th1 As2 150.5(2) . .
As1 Th1 As2 178.24(4) . .
O7 Th1 Li2 113.5(8) 1_554 3_757
O2 Th1 Li2 32.1(7) 1_556 3_757
O3 Th1 Li2 105.2(7) 4_556 3_757
O1 Th1 Li2 172.7(7) 4 3_757
O5 Th1 Li2 64.7(7) . 3_757
O1 Th1 Li2 100.3(7) . 3_757
O6 Th1 Li2 40.0(7) 3_657 3_757
O6 Th1 Li2 74.7(7) . 3_757
O3 Th1 Li2 122.4(7) . 3_757
As1 Th1 Li2 94.2(6) . 3_757
As2 Th1 Li2 84.7(6) . 3_757
O8 As1 O2 112.2(5) . .
O8 As1 O5 111.5(6) . .
O2 As1 O5 111.8(5) . .
O8 As1 O3 112.0(6) . .
O2 As1 O3 112.1(4) . .
O5 As1 O3 96.3(5) . .
O8 As1 Li1 37.3(6) . 4_655
O2 As1 Li1 146.5(6) . 4_655
O5 As1 Li1 96.6(7) . 4_655
O3 As1 Li1 80.5(6) . 4_655
O8 As1 Li2 110.0(9) . 3_756
O2 As1 Li2 36.8(8) . 3_756
O5 As1 Li2 80.0(8) . 3_756
O3 As1 Li2 136.0(9) . 3_756
Li1 As1 Li2 143.4(10) 4_655 3_756
O8 As1 Li1 29.9(7) . 1_654
O2 As1 Li1 93.2(6) . 1_654
O5 As1 Li1 141.3(7) . 1_654
O3 As1 Li1 101.1(6) . 1_654
Li1 As1 Li1 53.4(4) 4_655 1_654
Li2 As1 Li1 108.8(9) 3_756 1_654
O8 As1 Th1 134.5(4) . .
O2 As1 Th1 113.2(3) . .
O5 As1 Th1 47.3(4) . .
O3 As1 Th1 50.8(3) . .
Li1 As1 Th1 98.9(5) 4_655 .
Li2 As1 Th1 104.7(8) 3_756 .
Li1 As1 Th1 146.4(5) 1_654 .
O4 As2 O7 114.0(5) . .
O4 As2 O6 112.0(5) . .
O7 As2 O6 111.8(5) . .
O4 As2 O1 109.8(5) . .
O7 As2 O1 111.7(5) . .
O6 As2 O1 96.2(5) . .
O4 As2 Li1 29.6(7) . .
O7 As2 Li1 89.6(7) . .
O6 As2 Li1 140.1(7) . .
O1 As2 Li1 106.9(6) . .
O4 As2 Li1 29.7(6) . 4
O7 As2 Li1 142.1(6) . 4
O6 As2 Li1 98.6(6) . 4
O1 As2 Li1 85.8(6) . 4
Li1 As2 Li1 52.7(4) . 4
O4 As2 Li2 70.5(9) . 1_456
O7 As2 Li2 44.9(9) . 1_456
O6 As2 Li2 121.5(8) . 1_456
O1 As2 Li2 139.9(8) . 1_456
Li1 As2 Li2 52.9(8) . 1_456
Li1 As2 Li2 100.1(9) 4 1_456
O4 As2 Th1 127.5(4) . .
O7 As2 Th1 118.4(4) . .
O6 As2 Th1 49.4(3) . .
O1 As2 Th1 47.2(3) . .
Li1 As2 Th1 146.1(5) . .
Li1 As2 Th1 98.3(5) 4 .
Li2 As2 Th1 160.7(7) 1_456 .
As2 O1 Th1 136.2(5) . 4_556
As2 O1 Th1 102.8(4) . .
Th1 O1 Th1 118.1(3) 4_556 .
As1 O2 Li2 113.9(13) . 3_756
As1 O2 Th1 134.7(5) . 1_554
Li2 O2 Th1 109.8(13) 3_756 1_554
As1 O3 Th1 138.9(5) . 4
As1 O3 Th1 98.2(4) . .
Th1 O3 Th1 116.6(4) 4 .
As2 O4 Li1 125.2(11) . .
As2 O4 Li1 125.5(9) . 4
Li1 O4 Li1 94.2(9) . 4
As1 O5 Th1 103.0(5) . .
As2 O6 Li2 110.1(11) . 1_455
As2 O6 Th1 129.3(5) . 3_657
Li2 O6 Th1 95.8(10) 1_455 3_657
As2 O6 Th1 100.6(4) . .
Li2 O6 Th1 96.9(11) 1_455 .
Th1 O6 Th1 119.2(4) 3_657 .
As2 O7 Li2 104.6(12) . 1_456
As2 O7 Th1 135.4(7) . 1_556
Li2 O7 Th1 103.2(11) 1_456 1_556
As1 O8 Li1 124.9(11) . 1_654
As1 O8 Li2 126.5(14) . .
Li1 O8 Li2 92.1(15) 1_654 .
As1 O8 Li1 113.1(9) . 4_655
Li1 O8 Li1 90.5(7) 1_654 4_655
Li2 O8 Li1 102.2(15) . 4_655
O4 Li1 O8 114.7(14) . 1_456
O4 Li1 O4 130.8(16) . 4_556
O8 Li1 O4 88.3(13) 1_456 4_556
O4 Li1 O8 86.3(12) . 4_456
O8 Li1 O8 141.1(16) 1_456 4_456
O4 Li1 O8 102.6(13) 4_556 4_456
O4 Li1 Li2 78.2(12) . 1_456
O8 Li1 Li2 44.9(11) 1_456 1_456
O4 Li1 Li2 93.0(14) 4_556 1_456
O8 Li1 Li2 162.9(16) 4_456 1_456
O4 Li1 As1 107.0(12) . 4_456
O8 Li1 As1 111.8(11) 1_456 4_456
O4 Li1 As1 102.8(11) 4_556 4_456
O8 Li1 As1 29.6(5) 4_456 4_456
Li2 Li1 As1 151.9(13) 1_456 4_456
O4 Li1 Li2 84.6(12) . 4_456
O8 Li1 Li2 160.3(15) 1_456 4_456
O4 Li1 Li2 75.0(11) 4_556 4_456
O8 Li1 Li2 38.6(10) 4_456 4_456
Li2 Li1 Li2 144(2) 1_456 4_456
As1 Li1 Li2 63.4(10) 4_456 4_456
O4 Li1 As2 25.2(5) . .
O8 Li1 As2 108.3(11) 1_456 .
O4 Li1 As2 108.2(11) 4_556 .
O8 Li1 As2 103.5(10) 4_456 .
Li2 Li1 As2 64.4(10) 1_456 .
As1 Li1 As2 129.3(9) 4_456 .
Li2 Li1 As2 87.1(10) 4_456 .
O4 Li1 As1 116.4(11) . 1_456
O8 Li1 As1 25.2(5) 1_456 1_456
O4 Li1 As1 102.6(10) 4_556 1_456
O8 Li1 As1 116.6(12) 4_456 1_456
Li2 Li1 As1 65.5(10) 1_456 1_456
As1 Li1 As1 88.2(7) 4_456 1_456
Li2 Li1 As1 149.4(13) 4_456 1_456
As2 Li1 As1 121.5(8) . 1_456
O4 Li1 As2 106.3(11) . 4_556
O8 Li1 As2 105.0(12) 1_456 4_556
O4 Li1 As2 24.8(5) 4_556 4_556
O8 Li1 As2 99.2(10) 4_456 4_556
Li2 Li1 As2 92.0(12) 1_456 4_556
As1 Li1 As2 112.0(8) 4_456 4_556
Li2 Li1 As2 63.1(9) 4_456 4_556
As2 Li1 As2 85.4(7) . 4_556
As1 Li1 As2 124.5(9) 1_456 4_556
O8 Li2 O2 131(2) . 3_756
O8 Li2 O6 124.6(19) . 1_655
O2 Li2 O6 81.9(15) 3_756 1_655
O8 Li2 O7 129.2(19) . 1_654
O2 Li2 O7 92.9(15) 3_756 1_654
O6 Li2 O7 78.5(15) 1_655 1_654
O8 Li2 Li1 42.9(9) . 1_654
O2 Li2 Li1 148(2) 3_756 1_654
O6 Li2 Li1 129.4(18) 1_655 1_654
O7 Li2 Li1 86.6(14) 1_654 1_654
O8 Li2 As1 116.0(19) . 3_756
O2 Li2 As1 29.4(7) 3_756 3_756
O6 Li2 As1 109.8(14) 1_655 3_756
O7 Li2 As1 89.5(12) 1_654 3_756
Li1 Li2 As1 118.2(16) 1_654 3_756
O8 Li2 Li1 39.2(9) . 4_655
O2 Li2 Li1 147.2(19) 3_756 4_655
O6 Li2 Li1 87.5(13) 1_655 4_655
O7 Li2 Li1 115.3(16) 1_654 4_655
Li1 Li2 Li1 56.0(7) 1_654 4_655
As1 Li2 Li1 152.6(17) 3_756 4_655
O8 Li2 As2 104.6(15) . 1_654
O2 Li2 As2 103.1(14) 3_756 1_654
O6 Li2 As2 108.3(16) 1_655 1_654
O7 Li2 As2 30.5(6) 1_654 1_654
Li1 Li2 As2 62.7(9) 1_654 1_654
As1 Li2 As2 85.5(9) 3_756 1_654
Li1 Li2 As2 109.6(12) 4_655 1_654
O8 Li2 Th1 140.8(17) . 3_757
O2 Li2 Th1 38.1(8) 3_756 3_757
O6 Li2 Th1 44.2(7) 1_655 3_757
O7 Li2 Th1 88.7(12) 1_654 3_757
Li1 Li2 Th1 172.9(18) 1_654 3_757
As1 Li2 Th1 67.0(7) 3_756 3_757
Li1 Li2 Th1 121.9(13) 4_655 3_757
As2 Li2 Th1 114.5(11) 1_654 3_757
O8 Li2 Th1 127.0(16) . 1_655
O2 Li2 Th1 101.0(15) 3_756 1_655
O6 Li2 Th1 44.1(8) 1_655 1_655
O7 Li2 Th1 38.5(8) 1_654 1_655
Li1 Li2 Th1 98.7(13) 1_654 1_655
As1 Li2 Th1 114.8(11) 3_756 1_655
Li1 Li2 Th1 92.5(12) 4_655 1_655
As2 Li2 Th1 65.4(8) 1_654 1_655
Th1 Li2 Th1 74.4(9) 3_757 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O7 2.351(11) 1_554
Th1 O2 2.362(9) 1_556
Th1 O3 2.435(10) 4_556
Th1 O1 2.467(9) 4
Th1 O5 2.489(10) .
Th1 O1 2.510(9) .
Th1 O6 2.524(10) 3_657
Th1 O6 2.578(10) .
Th1 O3 2.582(9) .
Th1 As1 3.2990(13) .
Th1 As2 3.3357(13) .
Th1 Li2 3.60(4) 3_757
As1 O8 1.658(10) .
As1 O2 1.669(9) .
As1 O5 1.675(10) .
As1 O3 1.718(10) .
As1 Li1 3.09(3) 4_655
As1 Li2 3.11(4) 3_756
As1 Li1 3.19(2) 1_654
As2 O4 1.650(10) .
As2 O7 1.686(11) .
As2 O6 1.696(10) .
As2 O1 1.711(9) .
As2 Li1 3.16(3) .
As2 Li1 3.20(3) 4
As2 Li2 3.21(4) 1_456
O1 Th1 2.467(9) 4_556
O2 Li2 2.04(4) 3_756
O2 Th1 2.362(9) 1_554
O3 Th1 2.435(10) 4
O4 Li1 1.91(3) .
O4 Li1 1.94(3) 4
O6 Li2 2.33(5) 1_455
O6 Th1 2.524(10) 3_657
O7 Li2 2.34(4) 1_456
O7 Th1 2.351(11) 1_556
O8 Li1 1.94(3) 1_654
O8 Li2 2.01(4) .
O8 Li1 2.04(3) 4_655
Li1 O8 1.94(3) 1_456
Li1 O4 1.94(3) 4_556
Li1 O8 2.04(3) 4_456
Li1 Li2 2.84(5) 1_456
Li1 As1 3.09(3) 4_456
Li1 Li2 3.15(4) 4_456
Li1 As1 3.19(2) 1_456
Li1 As2 3.20(3) 4_556
Li2 O2 2.04(4) 3_756
Li2 O6 2.33(5) 1_655
Li2 O7 2.34(4) 1_654
Li2 Li1 2.84(5) 1_654
Li2 As1 3.11(4) 3_756
Li2 Li1 3.15(4) 4_655
Li2 As2 3.21(4) 1_654
Li2 Th1 3.60(4) 3_757
Li2 Th1 3.68(5) 1_655
