#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341195.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_4341195
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_moiety         Na2Th(AsO4)2
_chemical_formula_sum            'As2 Na2 O8 Th'
_chemical_formula_weight         555.86
_chemical_melting_point          ?
_chemical_name_common            'Sodium Thorium Arsenate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   none
_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            8
_cell_length_a                   7.0425(3)
_cell_length_b                   12.3268(4)
_cell_length_c                   18.2185(5)
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.3755
_cell_measurement_theta_min      3.2987
_cell_volume                     1581.58(10)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5092
_diffrn_reflns_theta_full        36.30
_diffrn_reflns_theta_max         36.30
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67498
_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    4.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.000191(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0086P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0264
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                863
_reflns_number_total             967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018246_si_004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

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

 Adding full bibliography for 4341195--4341199.cif.
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4341195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 0.3750 0.3750 0.3750 0.00749(4) Uani 1 4 d S
As1 As 0.3750 0.3750 0.554210(14) 0.00937(5) Uani 1 2 d S
Na1 Na 0.3750 0.3750 0.73249(8) 0.0242(3) Uani 1 2 d S
O1 O 0.2005(2) 0.40931(13) 0.49513(8) 0.0158(3) Uani 1 1 d .
O2 O 0.4213(3) 0.47844(13) 0.61089(8) 0.0199(3) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O2 Th1 O2 103.66(9) 18_556 20_565
O2 Th1 O2 167.29(7) 18_556 17_666
O2 Th1 O2 77.78(9) 20_565 17_666
O2 Th1 O2 77.78(9) 18_556 19_655
O2 Th1 O2 167.29(7) 20_565 19_655
O2 Th1 O2 103.66(9) 17_666 19_655
O2 Th1 O1 70.58(5) 18_556 7
O2 Th1 O1 74.68(5) 20_565 7
O2 Th1 O1 121.52(5) 17_666 7
O2 Th1 O1 94.23(5) 19_655 7
O2 Th1 O1 94.23(5) 18_556 14
O2 Th1 O1 121.52(5) 20_565 14
O2 Th1 O1 74.68(5) 17_666 14
O2 Th1 O1 70.58(5) 19_655 14
O1 Th1 O1 160.87(7) 7 14
O2 Th1 O1 121.52(5) 18_556 12
O2 Th1 O1 94.23(5) 20_565 12
O2 Th1 O1 70.58(5) 17_666 12
O2 Th1 O1 74.68(5) 19_655 12
O1 Th1 O1 61.39(7) 7 12
O1 Th1 O1 122.28(7) 14 12
O2 Th1 O1 74.68(5) 18_556 .
O2 Th1 O1 70.59(5) 20_565 .
O2 Th1 O1 94.23(5) 17_666 .
O2 Th1 O1 121.52(5) 19_655 .
O1 Th1 O1 122.28(7) 7 .
O1 Th1 O1 61.39(7) 14 .
O1 Th1 O1 160.87(7) 12 .
O2 Th1 As1 96.36(4) 18_556 7
O2 Th1 As1 83.64(4) 20_565 7
O2 Th1 As1 96.36(4) 17_666 7
O2 Th1 As1 83.64(4) 19_655 7
O1 Th1 As1 30.70(3) 7 7
O1 Th1 As1 149.30(3) 14 7
O1 Th1 As1 30.70(3) 12 7
O1 Th1 As1 149.30(3) . 7
O2 Th1 As1 83.64(4) 18_556 .
O2 Th1 As1 96.36(4) 20_565 .
O2 Th1 As1 83.64(4) 17_666 .
O2 Th1 As1 96.36(4) 19_655 .
O1 Th1 As1 149.30(3) 7 .
O1 Th1 As1 30.70(3) 14 .
O1 Th1 As1 149.30(3) 12 .
O1 Th1 As1 30.70(3) . .
As1 Th1 As1 180.0 7 .
O2 Th1 Na1 36.23(4) 18_556 29_556
O2 Th1 Na1 105.66(4) 20_565 29_556
O2 Th1 Na1 156.01(4) 17_666 29_556
O2 Th1 Na1 67.86(4) 19_655 29_556
O1 Th1 Na1 41.29(4) 7 29_556
O1 Th1 Na1 119.92(4) 14 29_556
O1 Th1 Na1 85.45(4) 12 29_556
O1 Th1 Na1 109.39(4) . 29_556
As1 Th1 Na1 61.113(17) 7 29_556
As1 Th1 Na1 118.887(17) . 29_556
O2 Th1 Na1 105.66(4) 18_556 31
O2 Th1 Na1 36.23(4) 20_565 31
O2 Th1 Na1 67.86(4) 17_666 31
O2 Th1 Na1 156.01(4) 19_655 31
O1 Th1 Na1 109.39(4) 7 31
O1 Th1 Na1 85.45(4) 14 31
O1 Th1 Na1 119.92(4) 12 31
O1 Th1 Na1 41.29(4) . 31
As1 Th1 Na1 118.887(17) 7 31
As1 Th1 Na1 61.113(17) . 31
Na1 Th1 Na1 128.513(10) 29_556 31
O2 As1 O2 103.77(11) 14 .
O2 As1 O1 116.28(8) 14 .
O2 As1 O1 110.16(8) . .
O2 As1 O1 110.17(8) 14 14
O2 As1 O1 116.28(8) . 14
O1 As1 O1 100.73(10) . 14
O2 As1 Na1 51.88(5) 14 .
O2 As1 Na1 51.88(5) . .
O1 As1 Na1 129.64(5) . .
O1 As1 Na1 129.64(5) 14 .
O2 As1 Th1 128.12(5) 14 .
O2 As1 Th1 128.12(5) . .
O1 As1 Th1 50.36(5) . .
O1 As1 Th1 50.36(5) 14 .
Na1 As1 Th1 180.0 . .
O1 Na1 O1 160.16(9) 4_556 15_556
O1 Na1 O2 96.54(6) 4_556 14
O1 Na1 O2 100.51(6) 15_556 14
O1 Na1 O2 100.51(6) 4_556 .
O1 Na1 O2 96.54(6) 15_556 .
O2 Na1 O2 61.43(7) 14 .
O1 Na1 O1 88.32(5) 4_556 27
O1 Na1 O1 90.01(5) 15_556 27
O2 Na1 O1 64.19(5) 14 27
O2 Na1 O1 125.52(6) . 27
O1 Na1 O1 90.01(5) 4_556 28_565
O1 Na1 O1 88.32(5) 15_556 28_565
O2 Na1 O1 125.52(6) 14 28_565
O2 Na1 O1 64.19(5) . 28_565
O1 Na1 O1 170.29(8) 27 28_565
O1 Na1 As1 99.92(5) 4_556 .
O1 Na1 As1 99.92(5) 15_556 .
O2 Na1 As1 30.72(4) 14 .
O2 Na1 As1 30.72(4) . .
O1 Na1 As1 94.86(4) 27 .
O1 Na1 As1 94.86(4) 28_565 .
O1 Na1 Na1 48.99(4) 4_556 25_566
O1 Na1 Na1 126.53(5) 15_556 25_566
O2 Na1 Na1 120.88(6) 14 25_566
O2 Na1 Na1 77.94(5) . 25_566
O1 Na1 Na1 136.43(4) 27 25_566
O1 Na1 Na1 41.02(3) 28_565 25_566
As1 Na1 Na1 100.19(4) . 25_566
O1 Na1 Na1 126.53(5) 4_556 21_656
O1 Na1 Na1 48.99(4) 15_556 21_656
O2 Na1 Na1 77.94(5) 14 21_656
O2 Na1 Na1 120.88(6) . 21_656
O1 Na1 Na1 41.02(3) 27 21_656
O1 Na1 Na1 136.43(4) 28_565 21_656
As1 Na1 Na1 100.19(4) . 21_656
Na1 Na1 Na1 159.61(9) 25_566 21_656
O1 Na1 Th1 78.37(4) 4_556 29_556
O1 Na1 Th1 111.60(4) 15_556 29_556
O2 Na1 Th1 32.17(3) 14 29_556
O2 Na1 Th1 90.91(5) . 29_556
O1 Na1 Th1 38.11(3) 27 29_556
O1 Na1 Th1 150.30(5) 28_565 29_556
As1 Na1 Th1 61.112(17) . 29_556
Na1 Na1 Th1 121.54(2) 25_566 29_556
Na1 Na1 Th1 69.382(19) 21_656 29_556
O1 Na1 Th1 111.60(4) 4_556 17_666
O1 Na1 Th1 78.37(4) 15_556 17_666
O2 Na1 Th1 90.91(5) 14 17_666
O2 Na1 Th1 32.17(3) . 17_666
O1 Na1 Th1 150.30(5) 27 17_666
O1 Na1 Th1 38.11(3) 28_565 17_666
As1 Na1 Th1 61.112(17) . 17_666
Na1 Na1 Th1 69.382(19) 25_566 17_666
Na1 Na1 Th1 121.54(2) 21_656 17_666
Th1 Na1 Th1 122.22(3) 29_556 17_666
As1 O1 Na1 123.42(8) . 15_456
As1 O1 Th1 98.94(7) . .
Na1 O1 Th1 125.88(7) 15_456 .
As1 O1 Na1 116.19(7) . 31
Na1 O1 Na1 89.99(5) 15_456 31
Th1 O1 Na1 100.60(6) . 31
As1 O2 Th1 141.46(9) . 17_666
As1 O2 Na1 97.40(7) . .
Th1 O2 Na1 111.60(6) 17_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O2 2.3211(15) 18_556
Th1 O2 2.3211(15) 20_565
Th1 O2 2.3211(15) 17_666
Th1 O2 2.3211(15) 19_655
Th1 O1 2.5453(14) 7
Th1 O1 2.5453(14) 14
Th1 O1 2.5453(15) 12
Th1 O1 2.5453(14) .
As1 O2 1.6729(15) 14
As1 O2 1.6729(15) .
As1 O1 1.6872(15) .
As1 O1 1.6872(15) 14
Na1 O1 2.3667(16) 4_556
Na1 O1 2.3667(16) 15_556
Na1 O2 2.5768(19) 14
Na1 O2 2.5768(19) .
Na1 O1 2.7213(16) 27
Na1 O1 2.7213(16) 28_565
