#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241837.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_7241837
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             2020-10-21T14:43
_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                 94.792(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5713(5)
_cell_length_b                   11.4696(7)
_cell_length_c                   4.0070(3)
_cell_measurement_pressure       2.991e7(5)
_cell_measurement_temperature    293
_cell_volume                     209.36(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.991e7(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    6.2768
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:43|clau1_023rietveld||id09b
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        4000
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T14:43
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 36 terms:
    739.5(8), 568.3(25), 246(9), -18520(16), 2.732(3)e4, 760270(20), 
    -1.701090(19)e6, -1.7960600(14)e7, 4.365050(3)e7, 2.52008875(9)e8, 
    -6.16616102(17)e8, -2.253956149(15)e9, 5.417623816(15)e9, 
    1.3699140890(16)e10, -3.1920693341(31)e10, -5.9211716996(13)e10, 
    1.3232117405(3)e11, 1.87561929225(10)e11, -3.97695635359(25)e11, 
    -4.43568516508(9)e11, 8.81828511978(10)e11, 7.90636157300(11)e11, 
    -1.452872671178(17)e12, -1.063728737919(15)e12, 1.77409040462(3)e12, 
    1.072921755561(17)e12, -1.58395027067(4)e12, -7.97705727907(17)e11, 
    1.00468485637(4)e12, 4.23594644540(13)e11, -4.28744516851(20)e11, 
    -1.51770630242(7)e11, 1.10362893038(16)e11, 3.2819870535(12)e10, 
    -1.294703744(7)e10, -3.229002626(30)e9, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.123(23); 0:0:C(4,4) = 0.207(20); 
    0:0:C(6,-2) = 0.066(25); 0:0:C(2,-2) = 0.026(16); 0:0:C(4,-4) = -0.186(19); 
    0:0:C(2,2) = 0.375(13); 0:0:C(4,0) = 0.045(19); 0:0:C(6,-6) = -0.158(26); 
    0:0:C(6,4) = -0.081(25); 0:0:C(4,2) = -0.015(18); 0:0:C(6,2) = 0.029(26); 
    0:0:C(6,-4) = 0.009(17); 0:0:C(6,0) = -0.238(26); 0:0:C(2,0) = -0.374(13); 
    0:0:C(4,-2) = 0.023(22); 
;
_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
    4.9(5)e3, -6.2(8)e2, 26(4), 3.8(4), -6(12), 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        0.00640
_pd_proc_ls_prof_wR_expected     0.03584
_pd_proc_ls_prof_wR_factor       0.00978
_refine_ls_goodness_of_fit_all   0.278
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_R_Fsqd_factor         0.03785
_refine_ls_shift/su_max          0.0079
_refine_ls_wR_factor_obs         0.00979
_reflns_d_resolution_high        1.112
_reflns_d_resolution_low         5.735
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             161
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_023rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        209.358(15)
_cod_database_code               7241837
_refine_ls_r_f_factor            0.02172
_gsas_proc_ls_prof_r_b_factor    0.01025
_gsas_proc_ls_prof_wr_b_factor   0.01970
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 0.2896(7) 0.08350(29) 0.0854(7) 1.000 Uiso 0.0163(16) 4
As2 As 0.3108(6) 0.3565(3) 0.0420(7) 1.000 Uiso 0.0163 4
O3 O 0.4764(19) 0.2187(3) 0.122(5) 1.000 Uiso 0.0163 4
O4 O 0.6510(21) 0.4249(12) 0.1600(14) 1.000 Uiso 0.0163 4
O5 O -0.0796(16) 0.1231(20) 0.1319(12) 1.000 Uiso 0.0163 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 105.1(9) 1_555 1_555 4_454 yes
O3 As1 O5 102.9(9) 1_555 1_555 1_555 yes
O4 As1 O5 81.3(3) 4_454 1_555 1_555 yes
O3 As2 O4 89.7(5) 1_555 1_555 1_555 yes
O3 As2 O5 97.9(12) 1_555 1_555 4_554 yes
O4 As2 O5 83.1(4) 1_555 1_555 4_554 yes
As1 O3 As2 124.8(4) 1_555 1_555 1_555 yes
As1 O4 As2 117.9(3) 4_555 1_555 1_555 yes
As1 O5 As2 118.5(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 1.7706(27) 1_555 1_555 yes
As1 O4 1.7710(27) 1_555 4_454 yes
As1 O5 1.7726(27) 1_555 1_555 yes
As2 O3 1.7698(27) 1_555 1_555 yes
As2 O4 1.7710(27) 1_555 1_555 yes
As2 O5 1.7729(27) 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
0.00440 95.524864 0 0 0
0.01320 103.02696 0 0 0
0.02201 104.31866 0 0 0
0.03081 103.2064 0 0 0
0.03961 104.65709 0 0 0
0.04841 106.20078 0 0 0
0.05721 108.35927 0 0 0
0.06602 105.78908 0 0 0
0.07482 104.25505 0 0 0
0.08362 104.83366 0 0 0
0.09242 105.2725 0 0 0
0.10122 105.23575 0 0 0
0.11003 105.45938 0 0 0
0.11883 106.82294 0 0 0
0.12763 107.92567 0 0 0
0.13643 106.56269 0 0 0
0.14523 104.04794 0 0 0
0.15404 103.05857 0 0 0
0.16284 103.57489 0 0 0
0.17164 103.94489 0 0 0
0.18044 103.18652 0 0 0
0.18925 102.73659 0 0 0
0.19805 102.63361 0 0 0
0.20685 103.27813 0 0 0
0.21565 103.23989 0 0 0
0.22445 103.2403 0 0 0
0.23326 103.61095 0 0 0
0.24206 103.83231 0 0 0
0.25086 104.97433 0 0 0
0.25966 107.03839 0 0 0
0.26846 108.58363 0 0 0
0.27727 109.39164 0 0 0
0.28607 109.14308 0 0 0
0.29487 109.71113 0 0 0
0.30367 110.26747 0 0 0
0.31248 112.48012 0 0 0
0.32128 113.54959 0 0 0
0.33008 112.60326 0 0 0
0.33888 112.14464 0 0 0
0.34768 110.9668 0 0 0
0.35649 109.81675 0 0 0
0.36529 110.06441 0 0 0
0.37409 110.88988 0 0 0
0.38289 111.13554 0 0 0
0.39169 110.79829 0 0 0
0.40050 109.61102 0 0 0
0.40930 109.97478 0 0 0
0.41810 110.23029 0 0 0
0.42690 109.32365 0 0 0
0.43570 108.6346 0 0 0
0.44451 107.96569 0 0 0
0.45331 108.02777 0 0 0
0.46211 107.98222 0 0 0
0.47091 108.55309 0 0 0
0.47972 107.71623 0 0 0
0.48852 107.73545 0 0 0
0.49732 107.60883 0 0 0
0.50612 108.55103 0 0 0
0.51492 108.9343 0 0 0
0.52373 109.90749 0 0 0
0.53253 110.7861 0 0 0
0.54133 112.13705 0 0 0
0.55013 111.45277 0 0 0
0.55893 110.59183 0 0 0
0.56774 109.37689 0 0 0
0.57654 109.32433 0 0 0
0.58534 109.77191 0 0 0
0.59414 109.71748 0 0 0
0.60295 109.34055 0 0 0
0.61175 108.53143 0 0 0
0.62055 108.86305 0 0 0
0.62935 108.57357 0 0 0
0.63815 109.49001 0 0 0
0.64696 109.62348 0 0 0
0.65576 109.86954 0 0 0
0.66456 109.60497 0 0 0
0.67336 109.76912 0 0 0
0.68216 109.57886 0 0 0
0.69097 109.29729 0 0 0
0.69977 109.03514 0 0 0
0.70857 109.87283 0 0 0
0.71737 110.25163 0 0 0
0.72617 111.06288 0 0 0
0.73498 110.88171 0 0 0
0.74378 110.19349 0 0 0
0.75258 110.30465 0 0 0
0.76138 111.42386 0 0 0
0.77019 110.89861 0 0 0
0.77899 110.36984 0 0 0
0.78779 110.46142 0 0 0
0.79659 111.1848 0 0 0
0.80539 111.72149 0 0 0
0.81420 112.93638 0 0 0
0.82300 114.4275 0 0 0
0.83180 114.78034 0 0 0
0.84060 114.55882 0 0 0
0.84940 114.42881 0 0 0
0.85821 114.33478 0 0 0
0.86701 115.73683 0 0 0
0.87581 116.27716 0 0 0
0.88461 116.19932 0 0 0
0.89342 117.56718 0 0 0
0.90222 119.51996 0 0 0
0.91102 121.33525 0 0 0
0.91982 121.83204 0 0 0
0.92862 125.42686 0 0 0
0.93743 128.08565 0 0 0
0.94623 129.53102 0 0 0
0.95503 129.83376 0 0 0
0.96383 127.09517 0 0 0
0.97263 127.07951 0 0 0
0.98144 128.39383 0 0 0
0.99024 131.44267 0 0 0
0.99904 131.78238 0 0 0
1.00784 139.90106 0 0 0
1.01664 145.08635 0 0 0
1.02545 149.67017 0 0 0
1.03425 157.64597 0 0 0
1.04305 165.2812 0 0 0
1.05185 172.72932 0 0 0
1.06066 177.61014 0 0 0
1.06946 187.67146 0 0 0
1.07826 193.2728 0 0 0
1.08706 199.76308 0 0 0
1.09586 205.8566 0 0 0
1.10467 211.48419 0 0 0
1.11347 218.7188 0 0 0
1.12227 223.81149 0 0 0
1.13107 228.08575 0 0 0
1.13987 232.20209 0 0 0
1.14868 236.0636 0 0 0
1.15748 240.24915 0 0 0
1.16628 242.72801 0 0 0
1.17508 245.20108 0 0 0
1.18389 246.03979 0 0 0
1.19269 248.50905 0 0 0
1.20149 250.16475 0 0 0
1.21029 251.73074 0 0 0
1.21909 254.53667 0 0 0
1.22790 256.76456 0 0 0
1.23670 258.4021 0 0 0
1.24550 260.34555 0 0 0
1.25430 263.39822 0 0 0
1.26310 264.72739 0 0 0
1.27191 265.77448 0 0 0
1.28071 266.94568 0 0 0
1.28951 267.06015 0 0 0
1.29831 267.17545 0 0 0
1.30711 269.60974 0 0 0
1.31592 272.81323 0 0 0
1.32472 274.83447 0 0 0
1.33352 276.49084 0 0 0
1.34232 278.39954 0 0 0
1.35113 279.91388 0 0 0
1.35993 280.67654 0 0 0
1.36873 282.37793 0 0 0
1.37753 284.19516 0 0 0
1.38633 284.81305 0 0 0
1.39514 286.14304 0 0 0
1.40394 286.50012 0 0 0
1.41274 287.01505 0 0 0
1.42154 288.14685 0 0 0
1.43034 289.57465 0 0 0
1.43915 290.32056 0 0 0
1.44795 291.39255 0 0 0
1.45675 292.95261 0 0 0
1.46555 293.6937 0 0 0
1.47436 295.26877 0 0 0
1.48316 295.89523 0 0 0
1.49196 297.18771 0 0 0
1.50076 297.586 0 0 0
1.50956 298.51682 0 0 0
1.51837 299.34109 0 0 0
1.52717 299.97122 0 0 0
1.53597 300.98529 0 0 0
1.54477 303.48959 0 0 0
1.55357 304.98334 0 0 0
1.56238 305.08078 0 0 0
1.57118 305.29025 0 0 0
1.57998 306.01364 0 0 0
1.58878 307.48218 0 0 0
1.59758 308.73911 0 0 0
1.60639 309.03799 0 0 0
1.61519 309.0657 0 0 0
1.62399 309.51132 0 0 0
1.63279 310.0639 0 0 0
1.64160 311.14758 0 0 0
1.65040 312.56467 0 0 0
1.65920 313.30786 0 0 0
1.66800 314.49881 0 0 0
1.67680 314.41873 0 0 0
1.68561 314.59756 0 0 0
1.69441 315.32129 0 0 0
1.70321 316.81543 0 0 0
1.71201 317.88406 0 0 0
1.72081 318.72656 0 0 0
1.72962 319.87112 0 0 0
1.73842 320.19235 0 0 0
1.74722 320.37738 0 0 0
1.75602 321.45901 0 0 0
1.76483 323.54318 0 0 0
1.77363 324.16171 0 0 0
1.78243 324.44714 0 0 0
1.79123 324.90292 0 0 0
1.80003 325.08588 0 0 0
1.80884 325.69034 0 0 0
1.81764 327.41687 0 0 0
1.82644 327.82498 0 0 0
1.83524 328.26373 0 0 0
1.84404 329.25345 0 0 0
1.85285 330.81018 0 0 0
1.86165 330.62262 0 0 0
1.87045 330.48642 0 0 0
1.87925 331.44574 0 0 0
1.88805 331.78815 0 0 0
1.89686 331.94498 0 0 0
1.90566 332.62616 0 0 0
1.91446 333.50967 0 0 0
1.92326 334.51407 0 0 0
1.93207 335.02515 0 0 0
1.94087 335.35684 0 0 0
1.94967 336.43945 0 0 0
1.95847 337.17639 0 0 0
1.96727 337.95941 0 0 0
1.97608 338.75165 0 0 0
1.98488 339.68613 0 0 0
1.99368 339.61032 0 0 0
2.00248 339.80954 0 0 0
2.01128 340.24799 0 0 0
2.02009 340.93552 0 0 0
2.02889 341.12247 0 0 0
2.03769 341.46515 0 0 0
2.04649 342.71115 0 0 0
2.05530 343.66068 0 0 0
2.06410 344.45764 0 0 0
2.07290 344.90186 0 0 0
2.08170 344.47443 0 0 0
2.09050 344.92087 0 0 0
2.09931 345.13376 0 0 0
2.10811 345.63498 0 0 0
2.11691 346.93729 0 0 0
2.12571 347.58231 0 0 0
2.13451 347.87976 0 0 0
2.14332 348.14581 0 0 0
2.15212 349.27002 0 0 0
2.16092 349.55865 0 0 0
2.16972 349.64499 0 0 0
2.17852 350.25623 0 0 0
2.18733 350.20798 0 0 0
2.19613 350.34137 0 0 0
2.20493 351.8089 0 0 0
2.21373 353.2056 0 0 0
2.22254 353.92175 0 0 0
2.23134 355.38147 0 0 0
2.24014 355.77161 0 0 0
2.24894 355.29749 0 0 0
2.25774 354.63751 0 0 0
2.26655 354.51642 351.858512 351.709848 0.00282074
2.27535 354.59735 354.25034 354.101129 0.0028201
2.28415 354.68539 356.0666 355.916837 0.0028194
2.29295 356.02448 357.421347 357.271029 0.0028088
2.30175 357.776 358.411699 358.260821 0.00279504
2.31056 359.3981 359.118486 358.967045 0.00278243
2.31936 360.01456 359.611811 359.459803 0.00277767
2.32816 359.91299 359.950405 359.797826 0.00277845
2.33696 359.15991 360.181613 360.028459 0.00278428
2.34576 360.32541 360.345012 360.191278 0.00277527
2.35457 360.75537 360.472215 360.317898 0.00277196
2.36337 361.79987 360.589407 360.434503 0.00276396
2.37217 361.93927 360.715399 360.559904 0.00276289
2.38097 361.99527 360.865825 360.709734 0.00276247
2.38978 361.66275 361.050506 360.893815 0.00276501
2.39858 362.73941 361.276788 361.119493 0.0027568
2.40738 362.8349 361.549114 361.39121 0.00275607
2.41618 362.94998 361.869389 361.710871 0.0027552
2.42498 362.53671 362.237509 362.078373 0.00275834
2.43379 362.60968 362.664633 362.491429 0.00275779
2.44259 363.56699 363.131735 362.948002 0.00275052
2.45139 363.99927 363.628077 363.443656 0.00274726
2.46019 364.41443 364.158893 363.97378 0.00274413
2.46899 365.18341 364.71972 364.533909 0.00273835
2.47780 365.70837 365.304666 365.118152 0.00273442
2.48660 365.87363 365.90831 365.721087 0.00273318
2.49540 365.96039 366.52615 366.338214 0.00273254
2.50420 366.39862 367.151996 366.963341 0.00272927
2.51301 366.67465 367.781305 367.591925 0.00272721
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