#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/04/2300461.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_2300461
loop_
_publ_author_name
'Nogueira, I. C.'
'Cavalcante, L. S.'
'Pereira, P. F. S.'
'de Jesus, M. M.'
'Rivas Mercury, J. M.'
'Batista, N. C.'
'Li, M. Siu'
'Longo, E.'
_publ_section_title
;
 Rietveld refinement, morphology and optical properties of
 (Ba~1{-~x}Srₓ)MoO₄ crystals
;
_journal_coeditor_code           aj5215
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1434
_journal_page_last               1446
_journal_paper_doi               10.1107/S0021889813020335
_journal_volume                  46
_journal_year                    2013
_chemical_compound_source        Scheelite
_chemical_formula_analytical     'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_moiety         'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_structural     'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_sum            'Ba0.19 Mo O4 Sr0.81'
_chemical_formula_weight         257.14
_chemical_melting_point          1761
_chemical_name_common            'Barium strontium molybdate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2012-10-01T00:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-01T00:00  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                   5.45711(5)
_cell_length_b                   5.45711
_cell_length_c                   12.25476(23)
_cell_measurement_temperature    298
_cell_volume                     364.947(8)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_computing_structure_solution    x
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_radiation_monochromator  Jade
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_exptl_absorpt_correction_T_max  0.98996
_exptl_absorpt_correction_T_min  0.77836
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.19385        0.59634E-01
Correction is refined.
;
_exptl_crystal_density_diffrn    4.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             disp
_pd_phase_name
'from C:/Ref_BSMO_4s_cop/Ba0.25_dip_cp/SrMoO4.cif'
_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     Jade
_pd_proc_info_datetime           2012-10-01T00:00:03
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    172.043     2:   -60.2790     3:    39.6896     4:   -2.70623    
      5:    11.6744     6:    3.71191     7:    10.7455     8:   -12.3020    
      9:    8.38236    10:   -12.2142    11:    4.32099    12:    9.39349    
     13:   -12.8495    14:   -8.16751    15:    7.70386    16:   -2.29459    
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  17 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_number_of_points        5001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.92
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0447
_refine_ls_R_Fsqd_factor         0.02686
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_wR_factor_gt          0.0859
_reflns_d_resolution_high        0.948
_reflns_d_resolution_low         4.985
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             232
_cod_data_source_file            aj5215sup4.cif
_cod_data_source_block           BA025_DIP_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (37
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (70
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2300461
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4
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
Sr Sr1 0.0 0.25 0.625 0.80715 Uiso 0.01274 4
Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.01274 4
O O1 0.24695 0.12065 0.04611 1.0 Uiso 0.01274 16
Ba Ba1 0.0 0.25 0.625 0.19285 Uiso 0.01274 4
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
Sr 3.229 0.000 0.000 18.0874 1.49070 8.13730 12.6963 2.56540 24.5651 -34.193
-0.0138 41.4025 International_Tables_Vol_C
Mo 4.0 0.000 0.000 17.8871 1.03649 11.1750 8.48061 6.57891 0.05888 0.0000
0.0000 0.34494 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Ba 0.771 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363
51.7460 3.02902 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\a 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
Sr1 Sr1 Sr1 83.3772(12) 2_455 2_555 n
Sr1 Sr1 Sr1 123.8946(7) 2_455 4_444 n
Sr1 Sr1 Sr1 123.8946(7) 2_455 4_454 n
Sr1 Sr1 O1 128.53571(20) 2_455 3_555 n
Sr1 Sr1 O1 38.7024(5) 2_455 4_455 n
Sr1 Sr1 O1 103.6930(9) 2_455 -2_555 n
Sr1 Sr1 O1 104.3747(11) 2_455 -3_445 n
Sr1 Sr1 O1 85.7211(7) 2_455 101_455 n
Sr1 Sr1 O1 65.1401(9) 2_455 102_334 n
Sr1 Sr1 O1 162.27760(20) 2_455 -101_444 n
Sr1 Sr1 O1 38.2693 2_455 -104_445 n
Sr1 Sr1 Ba1 0.0 2_455 2_455 n
Sr1 Sr1 Ba1 83.3772(12) 2_455 2_555 n
Sr1 Sr1 Ba1 123.8946(7) 2_455 4_444 n
Sr1 Sr1 Ba1 123.8946(7) 2_455 4_454 n
Sr1 Sr1 Sr1 123.8946(7) 2_555 4_444 n
Sr1 Sr1 Sr1 123.8946(7) 2_555 4_454 n
Sr1 Sr1 O1 38.2693 2_555 -2_555 n
O1 Sr1 O1 147.55280(20) 3_555 4_455 n
O1 Sr1 O1 97.74800(30) 3_555 -2_555 n
O1 Sr1 O1 136.9171(8) 3_555 101_455 n
O1 Sr1 O1 75.3170(10) 3_555 102_334 n
O1 Sr1 O1 97.74800(30) 3_555 -104_445 n
O1 Sr1 O1 68.5935(4) 4_455 -2_555 n
O1 Sr1 O1 75.3170(10) 4_455 101_455 n
O1 Sr1 O1 76.9717(5) 4_455 -104_445 n
O1 Sr1 Ba1 38.7024(5) -101_655 4_454 n
Sr1 Sr1 Ba1 83.3772(12) 2_555 2_455 n
Sr1 Sr1 O1 38.2693 4_444 3_555 n
Sr1 Sr1 Ba1 123.8946(7) 4_444 2_455 n
O1 Mo1 O1 106.7186(5) 1_555 -4_555 n
Sr1 O1 Sr1 103.0283(5) 2_554 3_554 n
Sr1 O1 Mo1 136.14490(30) 2_554 1_555 n
Sr1 O1 Ba1 0.0 2_554 2_554 n
Sr1 O1 Ba1 103.0283(5) 2_554 3_554 n
Sr1 O1 Mo1 119.7360(8) 3_554 1_555 n
Sr1 O1 Ba1 103.0283(5) 3_554 2_554 n
Sr1 O1 Ba1 0.0 3_554 3_554 n
Mo1 O1 Ba1 136.14490(30) 1_555 2_554 n
Mo1 O1 Ba1 119.7360(8) 1_555 3_554 n
Ba1 O1 Ba1 103.0283(5) 2_554 3_554 n
Sr1 Ba1 Sr1 83.3772(12) 2_455 2_555 n
Sr1 Ba1 Sr1 123.8946(7) 2_455 4_444 n
Sr1 Ba1 Ba1 0.0 2_455 2_455 n
Sr1 Ba1 Ba1 83.3772(12) 2_455 2_555 n
Sr1 Ba1 Ba1 123.8946(7) 2_455 4_444 n
O1 Ba1 O1 147.55280(20) 3_555 4_455 n
O1 Ba1 O1 97.74800(30) 3_555 -2_555 n
O1 Ba1 O1 136.9171(8) 3_555 101_455 n
O1 Ba1 O1 75.3170(10) 3_555 102_334 n
O1 Ba1 O1 97.74800(30) 3_555 -104_445 n
O1 Ba1 O1 68.5935(4) 4_455 -2_555 n
O1 Ba1 O1 75.3170(10) 4_455 101_455 n
O1 Ba1 O1 76.9717(5) 4_455 -104_445 n
O1 Ba1 O1 97.74800(30) -2_555 101_455 n
O1 Ba1 O1 136.9171(8) -2_555 -104_445 n
O1 Ba1 O1 76.9717(5) 101_455 -101_444 n
O1 Ba1 O1 97.74800(30) 101_455 -104_445 n
O1 Ba1 O1 68.5935(4) 102_334 -104_445 n
O1 Ba1 Ba1 38.7024(5) -101_655 4_454 n
O1 Ba1 Ba1 38.2693 -104_656 2_455 n
O1 Ba1 Ba1 103.6930(9) -104_656 2_555 n
O1 Ba1 Ba1 85.7211(7) -104_656 4_444 n
O1 Ba1 Ba1 128.53571(20) -104_656 4_454 n
Ba1 Ba1 Ba1 83.3772(12) 2_455 2_555 n
Ba1 Ba1 Ba1 123.8946(7) 2_455 4_444 n
Ba1 Ba1 Ba1 123.8946(7) 2_455 4_454 n
Ba1 Ba1 Ba1 123.8946(7) 2_555 4_444 n
Ba1 Ba1 Ba1 123.8946(7) 2_555 4_454 n
Ba1 Ba1 Ba1 83.3772(12) 4_444 4_454 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
Sr1 Sr1 4.10259(5) 2_455 n
Sr1 Sr1 4.10259(5) 2_555 n
Sr1 Sr1 4.10259(5) 4_444 n
Sr1 Sr1 4.10259(5) 4_454 n
Sr1 Mo1 3.858760(30) 3_455 n
Sr1 Mo1 3.858760(30) 3_465 n
Sr1 Mo1 3.858760(30) 3_555 n
Sr1 Mo1 3.858760(30) 3_565 n
Sr1 O1 2.633020(20) 3_555 n
Sr1 O1 2.608100(30) 4_455 n
Sr1 O1 2.633020(20) -2_555 n
Sr1 O1 2.608100(30) -3_455 n
Sr1 O1 2.633020(20) 101_455 n
Sr1 O1 2.608100(30) 102_545 n
Sr1 O1 2.608100(30) -101_444 n
Sr1 O1 2.633020(20) -104_334 n
Mo1 O1 1.802510(20) 1_555 n
Mo1 O1 1.802510(20) -4_555 n
Mo1 O1 1.802510(20) 103_555 n
Mo1 O1 1.802510(20) -102_344 n
O1 Sr1 2.608100(30) 2_554 n
O1 Sr1 2.633020(20) 3_554 n
O1 Mo1 1.802510(20) 1_555 n
O1 Ba1 2.608100(30) 2_554 n
O1 Ba1 2.633020(20) 3_554 n
Ba1 O1 2.633020(20) 3_555 n
Ba1 O1 2.608100(30) 4_455 n
Ba1 O1 2.633020(20) -2_555 n
Ba1 O1 2.608100(30) -3_455 n
Ba1 O1 2.633020(20) 101_455 n
Ba1 O1 2.608100(30) 102_545 n
Ba1 O1 2.608100(30) -101_444 n
Ba1 O1 2.633020(20) -104_334 n
Ba1 Ba1 4.10259(5) 2_455 n
Ba1 Ba1 4.10259(5) 2_555 n
Ba1 Ba1 4.10259(5) 4_444 n
Ba1 Ba1 4.10259(5) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
318.0 0.003145 326.56836 326.57529
303.0 0.003300 325.09796 325.10452
327.0 0.003058 323.65070 323.65692
315.0 0.003175 322.22617 322.23206
298.0 0.003356 320.82419 320.82980
348.0 0.002874 319.44437 319.44955
313.0 0.003195 318.08643 318.09125
311.0 0.003215 316.74979 316.75433
280.0 0.00357 315.43448 315.43869
314.0 0.003185 314.13989 314.14389
322.0 0.003106 312.86597 312.86960
291.0 0.003436 311.61209 311.61554
289.0 0.003460 310.37830 310.38138
276.0 0.00362 309.16406 309.16687
306.0 0.003268 307.96912 307.97165
320.0 0.003125 306.79318 306.79547
336.0 0.002976 305.63602 305.63806
305.0 0.003279 304.49728 304.49905
290.0 0.003448 303.37671 303.37820
318.0 0.003145 302.27396 302.27521
283.0 0.00353 301.18884 301.18982
287.0 0.003484 300.12091 300.12170
296.0 0.003378 299.07025 299.07077
309.0 0.003236 298.03613 298.03650
310.0 0.003226 297.01874 297.01874
266.0 0.00376 296.01736 296.01727
294.0 0.003401 295.03217 295.03177
297.0 0.003367 294.06256 294.06207
309.0 0.003236 293.10852 293.10779
316.0 0.003165 292.16971 292.16873
319.0 0.003135 291.24579 291.24469
283.0 0.00353 290.33661 290.33545
289.0 0.003460 289.44208 289.44058
280.0 0.00357 288.56171 288.56012
278.0 0.00360 287.69531 287.69357
280.0 0.00357 286.84283 286.84088
285.0 0.00351 286.00385 286.00174
292.0 0.003425 285.17819 285.17590
273.0 0.00366 284.36569 284.36328
306.0 0.003268 283.56613 283.56354
306.0 0.003268 282.77917 282.77643
325.0 0.003077 282.00476 282.00186
315.0 0.003175 281.24246 281.23959
293.0 0.003413 280.49240 280.48923
275.0 0.00364 279.75400 279.75085
297.0 0.003367 279.02740 279.02408
299.0 0.003344 278.31213 278.30869
280.0 0.00357 277.60815 277.60464
269.0 0.00372 276.91528 276.91156
268.0 0.00373 276.23315 276.22943
264.0 0.00379 275.56177 275.55795
274.0 0.00365 274.90082 274.89682
291.0 0.003436 274.25018 274.24612
273.0 0.00366 273.60968 273.60550
266.0 0.00376 272.97906 272.97482
274.0 0.00365 272.35815 272.35388
264.0 0.00379 271.74698 271.74252
272.0 0.00368 271.14508 271.14066
299.0 0.003344 270.55243 270.54785
283.0 0.00353 269.96890 269.96432
270.0 0.00370 269.39429 269.38965
290.0 0.003448 268.82831 268.82358
271.0 0.00369 268.27103 268.26620
278.0 0.00360 267.72211 267.71725
268.0 0.00373 267.18143 267.17651
263.0 0.00380 266.64893 266.64401
269.0 0.00372 266.12439 266.11932
245.0 0.00408 265.60760 265.60254
274.0 0.00365 265.09851 265.09332
308.0 0.003247 264.59683 264.59174
277.0 0.00361 264.10263 264.09744
265.0 0.00377 263.61566 263.61041
258.0 0.00388 263.13580 263.13055
296.0 0.003378 262.66278 262.65750
293.0 0.003413 262.19666 262.19131
280.0 0.00357 261.73718 261.73178
262.0 0.00382 261.28430 261.27899
298.0 0.003356 260.83786 260.83246
252.0 0.00397 260.39767 260.39224
261.0 0.00383 259.96371 259.95825
251.0 0.00398 259.53571 259.53033
256.0 0.00391 259.11374 259.10822
229.0 0.00437 258.69751 258.69202
270.0 0.00370 258.28696 258.28140
226.0 0.00442 257.88202 257.87643
279.0 0.00358 257.48251 257.47699
273.0 0.00366 257.08838 257.08273
244.0 0.00410 256.69946 256.69397
243.0 0.00412 256.31567 256.31015
243.0 0.00412 255.93692 255.93129
251.0 0.00398 255.56308 255.55753
250.0 0.00400 255.19397 255.18846
258.0 0.00388 254.82962 254.82411
277.0 0.00361 254.46988 254.46443
253.0 0.00395 254.11467 254.10910
222.0 0.00450 253.76387 253.75832
244.0 0.00410 253.41733 253.41188
267.0 0.00375 253.07506 253.06958
249.0 0.00402 252.73694 252.73140
288.0 0.003472 252.40279 252.39738
262.0 0.00382 252.07260 252.06718
279.0 0.00358 251.74632 251.74095
245.0 0.00408 251.42377 251.41833
252.0 0.00397 251.10489 251.09953
244.0 0.00410 250.78966 250.78435
264.0 0.00379 250.47791 250.47260
244.0 0.00410 250.16968 250.16434
257.0 0.00389 249.86479 249.85941
255.0 0.00392 249.56306 249.55779
255.0 0.00392 249.26468 249.25938
251.0 0.00398 248.96933 248.96411
240.0 0.00417 248.67714 248.67191
256.0 0.00391 248.38785 248.38271
236.0 0.00424 248.10150 248.09634
281.0 0.00356 247.81807 247.81290
236.0 0.00424 247.53729 247.53221
238.0 0.00420 247.25928 247.25424
254.0 0.00394 246.98387 246.97890
248.0 0.00403 246.71111 246.70615
232.0 0.00431 246.44084 246.43587
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209.0 . . .
