#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241834.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_7241834
loop_
_publ_author_name
'Guńka, Piotr A.'
'Hanfland, Michael'
'Chen, Yu-Sheng'
'Zachara, Janusz'
_publ_section_title
;
 High-pressure and low-temperature structural study of claudetite I, a
 monoclinic layered As2O3 polymorph
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              638
_journal_page_last               644
_journal_paper_doi               10.1039/D0CE01401J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'As2 O3'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_chemical_name_common            'claudetite I'
_chemical_name_systematic
;
arsenic(III) oxide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-10-21T13:18
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.764(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7015(4)
_cell_length_b                   11.7503(4)
_cell_length_c                   4.13870(30)
_cell_measurement_pressure       1.857e7(5)
_cell_measurement_temperature    293
_cell_volume                     227.85(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.857e7(5)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_polarisn_ratio 0.9900
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.7673
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T13:18|clau1_017rietveld||id09a
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        2921
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T13:18
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    906.7(9), 536.4(25), 243(5), -13020(13), -58961(12), 455429(18), 
    1.572431(3)e6, -8.836992(13)e6, -2.1397274(8)e7, 1.01372557(7)e8, 
    1.70895428(10)e8, -7.35360270(18)e8, -8.60498868(7)e8, 3.531847748(18)e9, 
    2.8696572353(30)e9, -1.1610050460(10)e10, -6.541869680(6)e9, 
    2.6688714604(5)e10, 1.0353872798(10)e10, -4.3306634631(15)e10, 
    -1.1372307564(11)e10, 4.9401439842(22)e10, 8.503308030(9)e9, 
    -3.8779304530(22)e10, -4.127560327(4)e9, 1.9952442679(13)e10, 
    1.171988033(6)e9, -6.059851363(7)e9, -1.47601791(17)e8, 8.2377813(4)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.373(18); 0:0:C(6,6) = -0.168(19); 
    0:0:C(6,-2) = 0.012(22); 0:0:C(2,-2) = -0.159(11); 0:0:C(4,-4) = -0.177(17); 
    0:0:C(2,2) = 0.210(12); 0:0:C(4,0) = -0.131(14); 0:0:C(6,-6) = -0.079(22); 
    0:0:C(6,4) = -0.026(19); 0:0:C(4,2) = -0.224(14); 0:0:C(6,2) = 0.162(22); 
    0:0:C(6,-4) = -0.019(16); 0:0:C(6,0) = -0.220(21); 0:0:C(2,0) = 0.147(11); 
    0:0:C(4,-2) = 0.044(16); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.37(32)e3, -2.1(4)e2, 10.0(19), 8.7(3), 61(9), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.00562
_pd_proc_ls_prof_wR_expected     0.03438
_pd_proc_ls_prof_wR_factor       0.00825
_refine_ls_goodness_of_fit_all   0.243
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.05433
_refine_ls_shift/su_max          0.0005
_refine_ls_wR_factor_obs         0.00826
_reflns_d_resolution_high        0.859
_reflns_d_resolution_low         5.875
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             379
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_017rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        227.850(13)
_cod_database_code               7241834
_refine_ls_r_f_factor            0.02723
_gsas_proc_ls_prof_r_b_factor    0.00887
_gsas_proc_ls_prof_wr_b_factor   0.01752
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2891(5) 0.08666(20) 0.0697(8) 1.000 Uiso 0.0030(11) 4
As2 As 0.3219(5) 0.35896(23) 0.0328(8) 1.000 Uiso 0.0030 4
O3 O 0.4645(12) 0.21983(26) 0.076(4) 1.000 Uiso 0.0030 4
O4 O 0.6659(13) 0.4134(10) 0.1523(11) 1.000 Uiso 0.0030 4
O5 O -0.0512(17) 0.1404(13) 0.1418(15) 1.000 Uiso 0.0030 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 97.4(7) 1_555 1_555 4_454 yes
O3 As1 O5 96.2(7) 1_555 1_555 1_555 yes
O4 As1 O5 86.4(3) 4_454 1_555 1_555 yes
O3 As2 O4 88.6(4) 1_555 1_555 1_555 yes
O3 As2 O5 86.7(7) 1_555 1_555 4_554 yes
O4 As2 O5 83.4(3) 1_555 1_555 4_554 yes
As1 O3 As2 130.1(3) 1_555 1_555 1_555 yes
As1 O4 As2 119.2(3) 4_555 1_555 1_555 yes
As1 O5 As2 122.3(4) 1_555 1_555 4_455 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7679(24) 1_555 1_555 yes
As1 O4 1.7755(24) 1_555 4_454 yes
As1 O5 1.7685(24) 1_555 1_555 yes
As2 O3 1.7703(24) 1_555 1_555 yes
As2 O4 1.7708(24) 1_555 1_555 yes
As2 O5 1.7707(24) 1_555 4_554 yes
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
2.75946 374.64957 0 0 0
2.76827 375.97028 0 0 0
2.77707 376.18076 0 0 0
2.78587 376.11581 0 0 0
2.79467 376.49191 0 0 0
2.80348 377.7569 0 0 0
2.81228 377.60495 0 0 0
2.82108 377.35211 0 0 0
2.82988 377.39474 381.487485 381.390157 0.002649745
2.83868 378.36884 381.647931 381.550188 0.002642924
2.84749 378.32864 381.746564 381.648402 0.002643205
2.85629 379.28271 381.796181 381.697597 0.002636556
2.86509 379.8858 381.808152 381.709142 0.00263237
2.87389 379.57571 381.79252 381.69308 0.002634521
2.88269 378.53073 381.758174 381.658289 0.002641793
2.89150 378.4631 381.712818 381.612496 0.002642266
2.90030 380.4032 381.663256 381.562493 0.00262879
2.90910 381.55048 381.61529 381.514081 0.002620885
2.91790 381.68027 381.573885 381.472227 0.002619994
2.92670 382.21069 381.543246 381.441134 0.002616358
2.93551 382.04462 381.526889 381.424319 0.002617495
2.94431 381.87122 381.527669 381.424637 0.002618684
2.95311 381.82129 381.547907 381.444409 0.002619026
2.96191 382.12299 381.58936 381.485392 0.002616958
2.97072 382.22311 381.653351 381.548907 0.002616273
2.97952 382.9006 381.740766 381.635843 0.002611644
2.98832 383.91882 381.852146 381.746738 0.002604717
2.99712 385.14783 381.987705 381.881807 0.002596406
3.00592 385.45773 382.147349 382.040957 0.002594318
3.01473 385.56717 382.330752 382.22386 0.002593582
3.02353 385.58649 382.537329 382.429933 0.002593452
3.03233 385.54562 382.766393 382.658487 0.002593727
3.04113 385.91272 383.01701 382.908588 0.002591259
3.04993 386.26852 383.288164 383.179221 0.002588873
3.05874 385.82809 383.578703 383.469234 0.002591828
3.06754 385.00977 383.887402 383.7774 0.002597337
3.07634 385.81287 384.212989 384.102449 0.00259193
3.08514 386.79153 384.554095 384.443011 0.002585372
3.09395 387.81726 384.909343 384.797709 0.002578534
3.10275 388.24918 385.277369 385.165178 0.002575665
3.11155 388.75946 385.656733 385.543979 0.002572285
3.12035 388.68964 386.075168 385.932734 0.002572747
3.12915 388.12347 386.473153 386.330063 0.0025765
3.13796 388.0791 386.878349 386.734594 0.002576794
3.14676 387.9928 387.289466 387.14504 0.002577367
3.15556 388.22406 387.705184 387.560079 0.002575832
3.16436 389.05252 388.1243 387.978507 0.002570347
3.17316 389.86374 388.545603 388.399115 0.002564999
3.18197 390.96368 388.967989 388.820797 0.002557782
3.19077 391.53262 389.390384 389.242479 0.002554066
3.19957 390.96851 389.811788 389.663162 0.002557751
3.20837 390.43854 390.231236 390.081879 0.002561223
3.21717 390.40753 390.647873 390.497776 0.002561426
3.22598 391.10321 391.060895 390.910049 0.00255687
3.23478 392.13177 391.469544 391.317938 0.002550163
3.24358 393.35825 391.873148 391.720771 0.002542212
3.25238 393.97137 392.271097 392.11794 0.002538256
3.26119 393.41302 392.662861 392.508912 0.002541858
3.26999 392.7937 393.048187 392.893213 0.002545866
3.27879 392.04922 393.426202 393.270412 0.0025507
3.28759 393.05826 393.796782 393.640164 0.002544152
3.29639 394.76398 394.159656 394.002197 0.002533159
3.30520 394.63715 394.523001 394.356266 0.002533973
3.31400 394.06927 394.869824 394.7022 0.002537625
3.32280 394.08398 395.208395 395.039867 0.00253753
3.33160 395.20261 395.538662 395.369217 0.002530348
3.34040 395.64471 395.860593 395.690214 0.00252752
3.34921 395.1095 396.179848 396.002894 0.002530944
3.35801 394.31061 396.485266 396.307332 0.002536072
3.36681 394.46698 396.782543 396.603612 0.002535066
3.37561 394.8623 397.07186 396.891913 0.002532528
3.38442 395.77118 397.353385 397.172404 0.002526713
3.39322 396.66199 397.62735 397.445315 0.002521038
3.40202 397.22083 397.893989 397.71088 0.002517491
3.41082 396.98514 398.153584 397.969379 0.002518986
3.41962 397.22012 398.412543 398.221117 0.002517496
3.42843 398.27328 398.658992 398.466409 0.002510839
3.43723 398.47113 398.899361 398.705595 0.002509592
3.44603 398.7536 399.134008 398.939035 0.002507814
3.45483 397.56711 399.363318 399.16711 0.002515299
3.46363 396.47046 399.587664 399.390192 0.002522256
3.47244 396.65506 399.807435 399.60867 0.002521082
3.48124 398.14899 400.023047 399.822956 0.002511623
3.49004 399.05121 400.234907 400.033457 0.002505944
3.49884 398.87451 400.44342 400.240575 0.002507054
3.50764 399.28552 400.649 400.444724 0.002504473
3.51645 400.00412 400.85206 400.646312 0.002499974
3.52525 399.80615 401.053017 400.845755 0.002501212
3.53405 399.76837 401.252271 401.043451 0.002501449
3.54285 400.01587 401.450214 401.239788 0.002499901
3.55166 400.18365 401.647248 401.435165 0.002498853
3.56046 400.59033 401.843763 401.629969 0.002496316
3.56926 401.14319 402.040133 401.824571 0.002492875
3.57806 402.11041 402.236719 402.019327 0.002486879
3.58686 402.29129 402.433872 402.214583 0.002485761
3.59567 402.01038 402.631939 402.410684 0.002487498
3.60447 401.67212 402.831253 402.607954 0.002489593
3.61327 401.86166 403.033779 402.80669 0.002488419
3.62207 403.008 403.236513 403.007191 0.00248134
3.63087 403.94522 403.441352 403.209716 0.002475583
3.63968 404.42871 403.6486 403.414546 0.002472624
3.64848 404.16678 403.858493 403.621909 0.002474226
3.65728 403.7811 404.07127 403.832034 0.002476589
3.66608 403.9827 404.28714 404.045118 0.002475354
3.67489 404.78613 404.506305 404.261353 0.00247044
3.68369 405.03745 404.728956 404.480914 0.002468908
3.69249 405.14209 404.955247 404.70394 0.00246827
3.70129 405.38727 405.185324 404.93056 0.002466777
3.71009 405.96069 405.419337 405.160905 0.002463293
3.71890 406.84393 405.657392 405.395056 0.002457945
3.72770 406.50909 405.899584 405.633086 0.00245997
3.73650 406.69211 406.146007 405.875056 0.002458863
3.74530 406.56311 406.396948 406.121008 0.002459643
3.75410 406.89713 406.652042 406.370966 0.002457624
3.76291 407.57483 406.913282 406.624934 0.002453537
3.77171 407.93756 407.177251 406.882898 0.002451356
3.78051 407.62408 407.446167 407.14482 0.002453241
3.78931 407.57608 407.719133 407.410674 0.00245353
3.79811 407.84897 407.996638 407.680394 0.002451888
3.80692 407.46533 408.278703 407.953901 0.002454197
3.81572 408.24374 408.571484 408.2311 0.002449517
3.82452 409.82477 408.862784 408.511909 0.002440067
3.83332 410.05124 409.158758 408.796189 0.00243872
3.84213 409.32605 409.459497 409.083828 0.00244304
3.85093 408.94812 409.765696 409.374673 0.002445298
3.85973 409.1348 410.076343 409.668582 0.002444182
3.86853 409.81223 410.397701 409.965391 0.002440142
3.87733 409.65884 410.719202 410.264924 0.002441056
3.88614 410.39996 411.046728 410.567005 0.002436647
3.89494 411.19254 411.38089 410.87143 0.002431951
3.90374 411.86349 411.724588 411.17802 0.002427989
3.91254 412.10117 412.075346 411.486559 0.002426589
3.92134 412.62 412.437687 411.796847 0.002423537
3.93015 412.3418 412.81654 412.108653 0.002425173
3.93895 412.17297 413.221952 412.421764 0.002426166
3.94775 413.0484 413.674042 412.735961 0.002421024
3.95655 413.78381 414.209917 413.051005 0.002416721
3.96535 413.94937 414.892297 413.366658 0.002415754
3.97416 414.22705 415.812896 413.682706 0.002414135
3.98296 416.03784 417.083373 413.998902 0.002403628
3.99176 418.68286 418.80587 414.315009 0.002388443
4.00056 420.16257 421.023637 414.630797 0.002380031
4.00937 421.89133 423.658886 414.946021 0.002370279
4.01817 424.57263 426.463968 415.260469 0.00235531
4.02697 428.31152 428.983724 415.573873 0.002334749
4.03577 430.95648 430.60086 415.886028 0.00232042
4.04457 431.87576 430.819107 416.196717 0.002315481
4.05338 429.03552 429.677813 416.505683 0.002330809
4.06218 425.07309 427.713299 416.812727 0.002352537
4.07098 420.8811 425.531572 417.11765 0.002375968
4.07978 419.62192 423.559876 417.420211 0.002383098
4.08858 419.67987 422.022324 417.720234 0.002382769
4.09739 418.9859 420.977022 418.01749 0.002386715
4.10619 417.94019 420.370423 418.31181 0.002392687
4.11499 417.72406 420.095652 418.603015 0.002393925
4.12379 417.96481 420.042364 418.890898 0.002392546
4.13260 417.83572 420.121985 419.175317 0.002393285
4.14140 417.98935 420.275032 419.456108 0.002392405
4.15020 418.86081 420.466451 419.733096 0.002387428
4.15900 418.98828 420.677488 420.006165 0.002386702
4.16780 418.91162 420.898592 420.275151 0.002387138
4.17661 418.82614 421.124973 420.539935 0.002387626
4.18541 418.88553 421.355126 420.800421 0.002387287
4.19421 419.30768 421.584768 421.05647 0.002384884
4.20301 419.42331 421.814083 421.308007 0.002384226
4.21181 419.64224 422.042509 421.554922 0.002382982
4.22062 420.15704 422.270052 421.797146 0.002380062
4.22942 419.86002 422.493829 422.034627 0.002381746
4.23822 419.52957 422.714717 422.267275 0.002383622
4.24702 419.6004 422.936472 422.495059 0.00238322
4.25582 419.60092 423.150644 422.717952 0.002383217
4.26463 419.38773 423.363806 422.935904 0.002384428
4.27343 420.0347 423.570322 423.148918 0.002380756
4.28223 421.09991 423.772761 423.356966 0.002374733
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