#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/11/4001195.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_4001195
loop_
_publ_author_name
'Zhou, Yongkai'
'Adams, Stefan'
'Rao, R. Prasada'
'Edwards, Doreen D.'
'Neiman, Arkady'
'Pestereva, N.'
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          1913
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.64531(5)
_cell_length_b                   13.34780(7)
_cell_length_c                   9.56346(5)
_cell_measurement_temperature    650
_cell_volume                     1231.235(11)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.68
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        119.9874
_pd_meas_2theta_range_min        10.0144
_pd_meas_number_of_points        6470
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        119.9874
_pd_proc_2theta_range_min        10.0144
_pd_proc_info_datetime           2008-01-25T12:28:13
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    352.169     2:   -43.0570     3:    23.5031     4:    38.4865    
      5:   -4.86492     6:    10.8274     7:   -9.21413     8:    4.12926    
      9:    9.97269    10:   -23.1434    11:    22.7750    12:   -8.34527    
;
_pd_proc_ls_peak_cutoff          0.00250
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94913  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.92467, Max=   1.16956
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0025 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0495
_pd_proc_ls_prof_wR_expected     0.0357
_pd_proc_ls_prof_wR_factor       0.0652
_pd_proc_number_of_points        6470
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05713
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         6.674
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             1832
_cod_data_source_file            cm800466y_si_014.cif
_cod_data_source_block           T650K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 1913K ' was changed to '1913' - the
value should be numeric and without a unit
designator.

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1231.235(13)
_cod_database_code               4001195
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Sc Sc1 0.46884(34) 0.38142(23) 0.2477(4) 1.0 Uiso 0.0229(11) 8
W W1 0.25 0.0 0.47180(14) 1.0 Uiso 0.02345(27) 4
W W2 0.11391(10) 0.35636(7) 0.39234(11) 1.0 Uiso 0.02345(27) 8
O O1 0.0901(11) 0.1320(8) 0.0723(11) 1.0 Uiso 0.0446(17) 8
O O2 0.1460(12) 0.0729(8) 0.3693(12) 1.0 Uiso 0.0446(17) 8
O O3 0.0077(12) 0.2644(9) 0.3164(11) 1.0 Uiso 0.0446(17) 8
O O4 0.3341(11) 0.4065(7) 0.0767(11) 1.0 Uiso 0.0446(17) 8
O O5 0.0632(11) 0.4759(8) 0.3239(12) 1.0 Uiso 0.0446(17) 8
O O6 0.2918(12) 0.3439(8) 0.3477(11) 1.0 Uiso 0.0446(17) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 8.0 0.000 0.000 9.18900 9.02130 7.36790 0.57290 1.64090 136.108 1.46800
51.3531 1.33290 International_Tables_Vol_C
W 12.0 0.000 0.000 29.0818 1.72029 15.4300 9.22590 14.4327 0.32170 5.11982
57.0560 9.88750 International_Tables_Vol_C
O 48.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.000 K\a~2~ 2
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
_geom_angle_publ_flag
O1 Sc1 O2 90.5(4) -2_666 -2_666 n
O1 Sc1 O3 93.5(4) -2_666 -2_666 n
O1 Sc1 O4 174.1(5) -2_666 1_555 n
O1 Sc1 O5 82.6(4) -2_666 4_565 n
O1 Sc1 O6 93.5(5) -2_666 1_555 n
O2 Sc1 O3 88.2(5) -2_666 -2_666 n
O2 Sc1 O4 92.4(5) -2_666 1_555 n
O2 Sc1 O5 92.4(4) -2_666 4_565 n
O2 Sc1 O6 175.6(5) -2_666 1_555 n
O3 Sc1 O4 91.8(4) -2_666 1_555 n
O3 Sc1 O5 176.1(5) -2_666 4_565 n
O3 Sc1 O6 93.4(4) -2_666 1_555 n
O4 Sc1 O5 92.0(4) 1_555 4_565 n
O4 Sc1 O6 83.5(4) 1_555 1_555 n
O5 Sc1 O6 86.3(4) 4_565 1_555 n
O2 W1 O2 109.9(8) 1_555 4_555 n
O2 W1 O4 116.9(5) 1_555 2_545 n
O2 W1 O4 101.0(5) 1_555 3_555 n
O2 W1 O4 101.0(5) 4_555 2_545 n
O2 W1 O4 116.9(5) 4_555 3_555 n
O4 W1 O4 112.0(7) 2_545 3_555 n
O1 W2 O3 113.2(5) 3_555 1_555 n
O1 W2 O5 104.2(5) 3_555 1_555 n
O1 W2 O6 111.9(5) 3_555 1_555 n
O3 W2 O5 108.2(5) 1_555 1_555 n
O3 W2 O6 113.5(5) 1_555 1_555 n
O5 W2 O6 105.0(5) 1_555 1_555 n
Sc1 O1 W2 153.5(6) -2_466 3_554 n
Sc1 O2 W1 159.3(6) -2_555 1_555 n
Sc1 O3 W2 152.0(7) -2_466 1_555 n
Sc1 O4 W1 145.0(6) 1_555 2_554 n
Sc1 O5 W2 172.7(6) 4_565 1_555 n
Sc1 O6 W2 155.1(6) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.089(11) -2_555 n
Sc1 O2 2.132(12) -2_555 n
Sc1 O3 2.074(11) -2_555 n
Sc1 O4 2.115(11) 1_555 n
Sc1 O5 2.062(11) 4_565 n
Sc1 O6 2.021(11) 1_555 n
W1 O2 1.707(11) 1_555 n
W1 O2 1.707(11) 4_555 n
W1 O4 1.796(10) 2_545 n
W1 O4 1.796(10) 3_555 n
W2 O1 1.743(11) 3_555 n
W2 O3 1.756(11) 1_555 n
W2 O5 1.793(11) 1_555 n
W2 O6 1.776(12) 1_555 n
O1 Sc1 2.089(11) -2_455 n
O1 W2 1.743(11) 3_554 n
O2 Sc1 2.132(12) -2_455 n
O2 W1 1.707(11) 1_555 n
O3 Sc1 2.074(11) -2_455 n
O3 W2 1.756(11) 1_555 n
O4 Sc1 2.115(11) 1_555 n
O4 W1 1.796(10) 2_554 n
O5 Sc1 2.062(11) 4_565 n
O5 W2 1.793(11) 1_555 n
O6 Sc1 2.021(11) 1_555 n
O6 W2 1.776(12) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
357.0 0.0 733.91174 .
306.0 0.0 729.67181 .
335.0 0.0 725.46393 .
309.0 0.0 721.28754 .
308.0 0.0 717.14197 .
305.0 0.0 713.02832 .
315.0 0.0 708.94556 .
316.0 0.0 704.89325 .
356.0 0.0 700.87238 .
352.0 0.0 696.88129 .
314.0 0.0 692.92120 .
333.0 0.0 688.99109 .
351.0 0.0 685.09113 .
333.0 0.0 681.22131 .
327.0 0.0 677.38110 .
323.0 0.0 673.57062 .
327.0 0.0 669.78955 .
335.0 0.0 666.03760 .
314.0 0.0 662.31543 .
337.0 0.0 658.62219 .
351.0 0.0 654.95776 .
340.0 0.0 651.32184 .
319.0 0.0 647.71448 .
325.0 0.0 644.13593 .
313.0 0.0 640.58563 .
317.0 0.0 637.06348 .
327.0 0.0 633.56927 .
319.0 0.0 630.10266 .
319.0 0.0 626.66394 .
338.0 0.0 623.25330 .
359.0 0.0 619.86938 .
362.0 0.0 616.51294 .
322.0 0.0 613.18365 .
300.0 0.0 609.88153 .
316.0 0.0 606.60638 .
322.0 0.0 603.35773 .
363.0 0.0 600.13568 .
346.0 0.0 596.93982 .
324.0 0.0 593.77051 .
327.0 0.0 590.62756 .
317.0 0.0 587.51038 .
330.0 0.0 584.41913 .
332.0 0.0 581.35327 .
327.0 0.0 578.31354 .
354.0 0.0 575.29926 .
351.0 0.0 572.31012 .
345.0 0.0 569.34613 .
330.0 0.0 566.40698 .
326.0 0.0 563.49335 .
338.0 0.0 560.60413 .
322.0 0.0 557.73987 .
327.0 0.0 554.89972 .
332.0 0.0 552.08398 .
317.0 0.0 549.29266 .
352.0 0.0 546.52563 .
326.0 0.0 543.78247 .
350.0 0.0 541.06305 .
348.0 0.0 538.36725 .
357.0 0.0 535.69537 .
359.0 0.0 533.04706 .
335.0 0.0 530.42206 .
343.0 0.0 527.81995 .
347.0 0.0 525.24091 .
346.0 0.0 522.68506 .
352.0 0.0 520.15222 .
365.0 0.0 517.64209 .
383.0 0.0 515.15411 .
389.0 0.0 512.68878 .
368.0 0.0 510.24588 .
368.0 0.0 507.82526 .
325.0 0.0 505.42679 .
356.0 0.0 503.04999 .
349.0 0.0 500.69522 .
345.0 0.0 498.36203 .
347.0 0.0 496.05069 .
341.0 0.0 493.76077 .
353.0 0.0 491.49188 .
324.0 0.0 489.24466 .
331.0 0.0 487.01831 .
349.0 0.0 484.81299 .
369.0 0.0 482.62875 .
374.0 0.0 480.46515 .
376.0 0.0 478.32205 .
369.0 0.0 476.19955 .
360.0 0.0 474.09766 .
360.0 0.0 472.01596 .
345.0 0.0 469.95435 .
344.0 0.0 467.91278 .
340.0 0.0 465.89114 .
356.0 0.0 463.88962 .
355.0 0.0 461.90762 .
337.0 0.0 459.94522 .
353.0 0.0 458.00217 .
360.0 0.0 456.07864 .
332.0 0.0 454.17456 .
339.0 0.0 452.28967 .
352.0 0.0 450.42328 .
351.0 0.0 448.57623 .
358.0 0.0 446.74792 .
372.0 0.0 444.93842 .
365.0 0.0 443.14758 .
347.0 0.0 441.37497 .
388.0 0.0 439.62082 .
358.0 0.0 437.88510 .
386.0 0.0 436.16745 .
357.0 0.0 434.46796 .
346.0 0.0 432.78619 .
366.0 0.0 431.12244 .
371.0 0.0 429.47647 .
350.0 0.0 427.84796 .
341.0 0.0 426.23724 .
345.0 0.0 424.64380 .
360.0 0.0 423.06750 .
376.0 0.0 421.50876 .
346.0 0.0 419.96695 .
359.0 0.0 418.44214 .
412.0 0.0 416.93423 .
387.0 0.002584 415.44318 415.44272
368.0 0.002717 413.96890 413.96851
357.0 0.002801 412.51111 412.51071
358.0 0.002793 411.06995 411.06949
327.0 0.003058 409.64511 409.64471
347.0 0.002882 408.23645 408.23602
346.0 0.002890 406.84415 406.84384
335.0 0.002985 405.46796 405.46756
349.0 0.002865 404.10773 404.10733
335.0 0.002985 402.76340 402.76306
374.0 0.002674 401.43481 401.43442
364.0 0.002747 400.12201 400.12167
357.0 0.002801 398.82483 398.82452
381.0 0.002625 397.54324 397.54279
391.0 0.002558 396.27689 396.27652
391.0 0.002558 395.02594 395.02551
358.0 0.002793 393.79025 393.78986
340.0 0.002941 392.56967 392.56931
350.0 0.002857 391.36420 391.36377
346.0 0.002890 390.17358 390.17328
367.0 0.002725 388.99771 388.99738
363.0 0.002755 387.83676 387.83643
359.0 0.002786 386.69055 386.69016
367.0 0.002725 385.55875 385.55835
349.0 0.002865 384.44141 384.44110
361.0 0.002770 383.33841 383.33804
389.0 0.002571 382.24991 382.24954
373.0 0.002681 381.17548 381.17514
359.0 0.002786 380.11520 380.11484
357.0 0.002801 379.06894 379.06857
363.0 0.002755 378.03656 378.03619
386.0 0.002591 377.01807 377.01773
385.0 0.002597 376.01334 376.01300
370.0 0.002703 375.02225 375.02188
364.0 0.002747 374.04471 374.04434
368.0 0.002717 373.08060 373.08020
363.0 0.002755 372.12991 372.12964
376.0 0.002660 371.19266 371.19235
392.0 0.002551 370.26855 370.26825
369.0 0.002710 369.35754 369.35730
342.0 0.002924 368.45953 368.45926
367.0 0.002725 367.57465 367.57434
381.0 0.002625 366.70267 366.70227
393.0 0.002545 365.84329 365.84296
381.0 0.002625 364.99670 364.99637
390.0 0.002564 364.16275 368.68878
389.0 0.002571 363.34137 370.36667
395.0 0.002532 362.53238 370.22659
382.0 0.002618 361.73581 370.21854
419.0 0.002387 360.95145 370.38184
395.0 0.002532 360.17929 370.77808
405.0 0.002469 359.41940 371.52383
395.0 0.002532 358.67154 372.98785
429.0 0.002331 357.93555 376.65256
427.0 0.002342 357.21143 385.67108
441.0 0.002268 356.49908 401.76410
474.0 0.002110 355.79852 424.17407
455.0 0.002198 355.10965 451.81296
495.0 0.002020 354.43228 483.27902
475.0 0.002105 353.76630 517.88580
504.0 0.001984 353.11182 555.72803
612.0 0.001634 352.46863 597.21515
630.0 0.001587 351.83676 642.85138
632.0 0.001582 351.21597 693.25836
669.0 0.001495 350.60623 749.34332
781.0 0.001280 350.00751 812.15979
830.0 0.001205 349.41980 883.07581
900.0 0.001111 348.84293 964.06158
976.0 0.001025 348.27679 1057.54944
1136.0 0.000880 347.72141 1167.25024
1284.0 0.000779 347.17651 1298.28113
1519.0 0.000658 346.64233 1458.69812
1820.0 0.000549 346.11859 1661.57983
2174.0 0.000460 345.60522 1930.80383
2813.0 0.000355 345.10220 2319.39453
3620.0 0.0002762 344.60941 2955.59155
4347.0 0.0002300 344.12686 3859.58325
4338.0 0.0002305 343.65433 4065.10669
3343.0 0.0002991 343.19189 3005.18262
2163.0 0.000462 342.73941 2026.00757
1192.0 0.000839 342.29684 1078.37830
619.0 0.001616 341.86401 607.62311
477.0 0.002096 341.44101 477.86258
447.0 0.002237 341.02768 433.57120
463.0 0.002160 340.62384 409.02484
437.0 0.002288 340.22958 393.14386
409.0 0.002445 339.84482 382.14716
408.0 0.002451 339.46948 374.14758
377.0 0.002653 339.10342 368.10071
395.0 0.002532 338.74661 363.38663
395.0 0.002532 338.39896 359.61740
365.0 0.002740 338.06049 356.53915
370.0 0.002703 337.73108 353.97906
370.0 0.002703 337.41055 351.81647
376.0 0.002660 337.09903 349.96481
350.0 0.002857 336.79630 348.36057
374.0 0.002674 336.50232 346.95642
366.0 0.002732 336.21713 345.71585
368.0 0.002717 335.94052 344.61118
399.0 0.002506 335.67249 338.61609
371.0 0.002695 335.41296 338.10931
369.0 0.002710 335.16193 335.16159
374.0 0.002674 334.91925 334.91898
347.0 0.002882 334.68488 334.68457
329.0 0.003040 334.45874 334.45844
403.0 0.002481 334.24078 334.24048
374.0 0.002674 334.03094 334.03067
370.0 0.002703 333.82922 333.82895
368.0 0.002717 333.63550 333.63516
363.0 0.002755 333.44965 333.44934
364.0 0.002747 333.27164 333.27133
345.0 0.002899 333.10150 333.10117
342.0 0.002924 332.93906 332.93878
403.0 0.002481 332.78433 332.78403
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1306.0 0.000766 360.01932 1351.72888
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411.0 . . .
