#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241824.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_7241824
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             2020-10-21T11:02
_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                 94.2890(21)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.32240(25)
_cell_length_b                   12.94547(19)
_cell_length_c                   4.53602(17)
_cell_measurement_pressure       1.00e5(5)
_cell_measurement_temperature    293
_cell_volume                     311.661(19)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.00e5(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    4.2164
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:02|clau1_002rietveld||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           2020-10-21T11:02
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    719.6(14), 433(5), 267(14), -840(16), -3.24(3)e3, 2265(6), 
    13898(8), -733(15), -31186(26), -6949(13), 38018(31), 10611(3), 
    -23754(9), -4528(21), 5.92(4)e3, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.339(15); 0:0:C(6,6) = 0.050(16); 
    0:0:C(6,-2) = 0.185(18); 0:0:C(2,-2) = 0.079(10); 0:0:C(4,-4) = -0.296(14); 
    0:0:C(2,2) = -0.232(10); 0:0:C(4,0) = -0.093(13); 0:0:C(6,-6) = 0.592(19); 
    0:0:C(6,4) = 0.183(19); 0:0:C(4,2) = -0.170(15); 0:0:C(6,2) = -0.150(16); 
    0:0:C(6,-4) = -0.301(17); 0:0:C(6,0) = -0.165(17); 0:0:C(2,0) = 0.418(11); 
    0:0:C(4,-2) = -0.176(13); 
;
_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
    95(27), -9(5), 1.45(21), 0.07(8), 12.8(22), 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        0.01733
_pd_proc_ls_prof_wR_expected     0.03490
_pd_proc_ls_prof_wR_factor       0.02758
_refine_ls_goodness_of_fit_all   0.815
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.11010
_refine_ls_shift/su_max          0.0022
_refine_ls_wR_factor_obs         0.02807
_reflns_d_resolution_high        1.103
_reflns_d_resolution_low         6.473
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             243
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_002rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        311.661(8)
_cod_database_code               7241824
_refine_ls_r_f_factor            0.05597
_gsas_proc_ls_prof_r_b_factor    0.03199
_gsas_proc_ls_prof_wr_b_factor   0.04683
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 0.2552(6) 0.10103(17) 0.0459(7) 1.000 Uiso 0.0100(12) 4
As2 As 0.3577(5) 0.34869(18) 0.0046(7) 1.000 Uiso 0.0100 4
O3 O 0.4472(19) 0.2182(5) 0.065(4) 1.000 Uiso 0.0100 4
O4 O 0.6464(17) 0.3948(8) 0.1664(19) 1.000 Uiso 0.0100 4
O5 O -0.0406(19) 0.1538(9) 0.1457(22) 1.000 Uiso 0.0100 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 99.3(7) 1_555 1_555 4_454 yes
O3 As1 O5 99.7(6) 1_555 1_555 1_555 yes
O4 As1 O5 90.3(5) 4_454 1_555 1_555 yes
O3 As2 O4 92.4(5) 1_555 1_555 1_555 yes
O3 As2 O5 91.6(7) 1_555 1_555 4_554 yes
O4 As2 O5 94.2(4) 1_555 1_555 4_554 yes
As1 O3 As2 129.9(6) 1_555 1_555 1_555 yes
As1 O4 As2 128.8(6) 4_555 1_555 1_555 yes
As1 O5 As2 124.2(6) 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 1.827(7) 1_555 1_555 yes
As1 O4 1.775(7) 1_555 4_454 yes
As1 O5 1.805(7) 1_555 1_555 yes
As2 O3 1.771(7) 1_555 1_555 yes
As2 O4 1.758(6) 1_555 1_555 yes
As2 O5 1.754(7) 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 112.48222 0 0 0
0.01321 116.30567 0 0 0
0.02202 111.30463 0 0 0
0.03083 108.51447 0 0 0
0.03963 110.3642 0 0 0
0.04844 110.79842 0 0 0
0.05725 108.39515 0 0 0
0.06605 109.88969 0 0 0
0.07486 110.47028 0 0 0
0.08367 109.18808 0 0 0
0.09248 107.97395 0 0 0
0.10128 106.85294 0 0 0
0.11009 106.69209 0 0 0
0.11890 105.95932 0 0 0
0.12770 106.75715 0 0 0
0.13651 105.65688 0 0 0
0.14532 104.47795 0 0 0
0.15413 102.01604 0 0 0
0.16293 101.06598 0 0 0
0.17174 101.83437 0 0 0
0.18055 102.71764 0 0 0
0.18935 103.09509 0 0 0
0.19816 102.49524 0 0 0
0.20697 102.71703 0 0 0
0.21578 103.62587 0 0 0
0.22458 104.33103 0 0 0
0.23339 104.41171 0 0 0
0.24220 104.30595 0 0 0
0.25100 105.43118 0 0 0
0.25981 105.17514 0 0 0
0.26862 104.57137 0 0 0
0.27743 104.971 0 0 0
0.28623 106.49978 0 0 0
0.29504 108.76981 0 0 0
0.30385 109.37727 0 0 0
0.31265 111.34004 0 0 0
0.32146 112.17069 0 0 0
0.33027 112.7641 0 0 0
0.33908 112.7595 0 0 0
0.34788 113.7769 0 0 0
0.35669 113.19993 0 0 0
0.36550 111.53065 0 0 0
0.37430 110.39194 0 0 0
0.38311 110.13676 0 0 0
0.39192 109.50337 0 0 0
0.40073 109.22469 0 0 0
0.40953 108.58839 0 0 0
0.41834 109.37825 0 0 0
0.42715 109.45313 0 0 0
0.43595 109.98988 0 0 0
0.44476 109.73452 0 0 0
0.45357 110.22009 0 0 0
0.46238 110.19973 0 0 0
0.47118 109.77168 0 0 0
0.47999 109.26047 0 0 0
0.48880 110.64912 0 0 0
0.49760 111.40394 0 0 0
0.50641 110.3673 0 0 0
0.51522 108.53237 0 0 0
0.52403 107.45467 0 0 0
0.53283 107.65173 0 0 0
0.54164 108.51413 0 0 0
0.55045 109.64779 0 0 0
0.55925 110.70145 0 0 0
0.56806 109.85759 0 0 0
0.57687 109.35724 0 0 0
0.58568 109.44918 0 0 0
0.59448 109.28895 0 0 0
0.60329 108.91742 0 0 0
0.61210 109.0974 0 0 0
0.62091 109.73083 0 0 0
0.62971 109.71072 0 0 0
0.63852 109.24915 0 0 0
0.64733 109.77335 0 0 0
0.65613 109.79389 0 0 0
0.66494 108.79398 0 0 0
0.67375 108.7117 0 0 0
0.68256 109.52682 0 0 0
0.69136 110.09549 0 0 0
0.70017 109.92444 0 0 0
0.70898 110.03132 0 0 0
0.71778 110.66582 0 0 0
0.72659 111.20568 0 0 0
0.73540 110.07769 0 0 0
0.74421 109.37204 0 0 0
0.75301 109.73442 0 0 0
0.76182 110.45668 0 0 0
0.77063 110.96053 0 0 0
0.77943 111.16006 0 0 0
0.78824 111.17166 0 0 0
0.79705 111.36613 0 0 0
0.80586 113.1573 0 0 0
0.81466 113.98482 0 0 0
0.82347 114.46471 0 0 0
0.83228 113.88754 0 0 0
0.84108 113.91002 0 0 0
0.84989 114.84789 0 0 0
0.85870 115.80869 0 0 0
0.86751 116.13934 0 0 0
0.87631 114.85296 0 0 0
0.88512 114.72288 0 0 0
0.89393 116.18875 0 0 0
0.90273 118.77361 0 0 0
0.91154 119.95021 0 0 0
0.92035 120.64028 0 0 0
0.92916 121.44234 0 0 0
0.93796 122.21942 0 0 0
0.94677 123.8651 0 0 0
0.95558 125.81299 0 0 0
0.96438 126.11246 0 0 0
0.97319 126.72291 0 0 0
0.98200 128.96698 0 0 0
0.99081 133.74268 0 0 0
0.99961 135.61382 0 0 0
1.00842 141.97896 0 0 0
1.01723 146.29048 0 0 0
1.02603 150.74579 0 0 0
1.03484 158.77386 0 0 0
1.04365 167.86676 0 0 0
1.05246 176.43437 0 0 0
1.06126 180.81412 0 0 0
1.07007 190.27771 0 0 0
1.07888 194.45973 0 0 0
1.08768 199.31361 0 0 0
1.09649 205.02046 0 0 0
1.10530 213.57292 0 0 0
1.11411 221.51949 0 0 0
1.12291 228.07314 0 0 0
1.13172 233.59694 0 0 0
1.14053 238.03165 0 0 0
1.14933 241.86369 0 0 0
1.15814 245.4321 0 0 0
1.16695 247.1245 0 0 0
1.17576 248.19524 0 0 0
1.18456 250.17017 0 0 0
1.19337 253.22296 0 0 0
1.20218 254.91165 0 0 0
1.21099 256.15219 0 0 0
1.21979 257.84891 0 0 0
1.22860 260.30896 0 0 0
1.23741 263.19458 0 0 0
1.24621 265.57394 0 0 0
1.25502 267.08829 0 0 0
1.26383 267.8197 0 0 0
1.27264 269.61649 0 0 0
1.28144 270.29715 0 0 0
1.29025 272.311 0 0 0
1.29906 274.14996 0 0 0
1.30786 277.36865 0 0 0
1.31667 279.46997 0 0 0
1.32548 280.49225 0 0 0
1.33429 281.17572 0 0 0
1.34309 282.65219 0 0 0
1.35190 284.97284 0 0 0
1.36071 287.26523 0 0 0
1.36951 288.86255 0 0 0
1.37832 289.75226 0 0 0
1.38713 289.83444 0 0 0
1.39594 291.57071 0 0 0
1.40474 293.66415 0 0 0
1.41355 294.58304 0 0 0
1.42236 295.41147 0 0 0
1.43116 296.92767 0 0 0
1.43997 298.42892 0 0 0
1.44878 299.25137 0 0 0
1.45759 301.01144 0 0 0
1.46639 301.46603 0 0 0
1.47520 302.75183 0 0 0
1.48401 303.72531 0 0 0
1.49281 304.99078 0 0 0
1.50162 306.4194 0 0 0
1.51043 308.37457 0 0 0
1.51924 309.50891 0 0 0
1.52804 308.82486 0 0 0
1.53685 309.07251 0 0 0
1.54566 310.36349 0 0 0
1.55446 311.29724 0 0 0
1.56327 310.98633 0 0 0
1.57208 311.56879 0 0 0
1.58089 313.2175 0 0 0
1.58969 315.29944 0 0 0
1.59850 316.6254 0 0 0
1.60731 317.08685 0 0 0
1.61611 317.50778 0 0 0
1.62492 319.25604 0 0 0
1.63373 320.22104 0 0 0
1.64254 320.80334 0 0 0
1.65134 320.57755 0 0 0
1.66015 321.83273 0 0 0
1.66896 323.98242 0 0 0
1.67776 324.97598 0 0 0
1.68657 324.95621 0 0 0
1.69538 325.2583 0 0 0
1.70419 326.51965 0 0 0
1.71299 327.61151 0 0 0
1.72180 328.34949 0 0 0
1.73061 328.1651 0 0 0
1.73941 328.44974 0 0 0
1.74822 329.31335 0 0 0
1.75703 331.11179 0 0 0
1.76584 332.08939 0 0 0
1.77464 332.47668 0 0 0
1.78345 332.48825 0 0 0
1.79226 332.80817 0 0 0
1.80107 333.64688 0 0 0
1.80987 335.25604 0 0 0
1.81868 336.46991 0 0 0
1.82749 336.05246 0 0 0
1.83629 336.81342 0 0 0
1.84510 338.09167 0 0 0
1.85391 339.64178 0 0 0
1.86272 340.40958 0 0 0
1.87152 340.4422 0 0 0
1.88033 340.82239 0 0 0
1.88914 341.90329 0 0 0
1.89794 342.03806 0 0 0
1.90675 341.92096 0 0 0
1.91556 342.67264 0 0 0
1.92437 343.83743 0 0 0
1.93317 345.23264 0 0 0
1.94198 346.16861 0 0 0
1.95079 345.96115 0 0 0
1.95959 345.43555 0 0 0
1.96840 347.08267 0 0 0
1.97721 348.39752 0 0 0
1.98602 349.25174 0 0 0
1.99482 349.65558 0 0 0
2.00363 350.60266 0 0 0
2.01244 350.61923 0 0 0
2.02124 351.10455 0 0 0
2.03005 351.4133 0 0 0
2.03886 352.40396 0 0 0
2.04767 352.57147 0 0 0
2.05647 354.16302 0 0 0
2.06528 355.35641 0 0 0
2.07409 355.8226 0 0 0
2.08289 355.44519 0 0 0
2.09170 355.90472 0 0 0
2.10051 356.39951 0 0 0
2.10932 357.71939 0 0 0
2.11812 358.26569 0 0 0
2.12693 359.42377 0 0 0
2.13574 360.08398 0 0 0
2.14454 359.97128 0 0 0
2.15335 360.29861 0 0 0
2.16216 360.13913 0 0 0
2.17097 360.02911 0 0 0
2.17977 360.40091 0 0 0
2.18858 361.35706 0 0 0
2.19739 362.79147 0 0 0
2.20619 363.00452 0 0 0
2.21500 363.20416 0 0 0
2.22381 364.30927 0 0 0
2.23262 364.77844 0 0 0
2.24142 365.24051 0 0 0
2.25023 367.31784 0 0 0
2.25904 368.50739 0 0 0
2.26784 368.14899 0 0 0
2.27665 367.16666 0 0 0
2.28546 366.56 0 0 0
2.29427 366.98718 0 0 0
2.30307 367.21689 0 0 0
2.31188 368.17081 0 0 0
2.32069 368.74326 0 0 0
2.32950 369.60309 0 0 0
2.33830 370.52563 0 0 0
2.34711 371.6539 0 0 0
2.35592 372.46909 0 0 0
2.36472 372.74655 0 0 0
2.37353 373.0892 0 0 0
2.38234 373.79782 0 0 0
2.39115 374.01367 0 0 0
2.39995 373.76001 0 0 0
2.40876 373.18982 0 0 0
2.41757 373.67429 378.871918 378.842516 0.002676127
2.42637 374.86856 378.870354 378.840532 0.002667602
2.43518 376.57489 378.889174 378.858924 0.002655514
2.44399 376.77969 378.927756 378.897069 0.002654071
2.45280 376.82166 378.985489 378.954355 0.002653775
2.46160 377.48538 379.061776 379.030185 0.002649109
2.47041 377.90826 379.156032 379.123974 0.002646145
2.47922 378.11084 379.267683 379.235148 0.002644727
2.48802 378.8204 379.396165 379.363142 0.002639773
2.49683 379.5433 379.540937 379.507415 0.002634745
2.50564 379.95276 379.701459 379.667427 0.002631906
2.51445 379.95642 379.877203 379.842648 0.002631881
2.52325 379.99768 380.067658 380.032569 0.002631595
2.53206 380.81665 380.27232 380.236684 0.002625936
2.54087 381.2916 380.490698 380.454502 0.002622665
2.54967 381.58624 380.722309 380.685541 0.00262064
2.55848 381.51175 380.966685 380.929329 0.002621151
2.56729 381.85858 381.223361 381.185404 0.002618771
2.57610 383.07483 381.491894 381.453322 0.002610456
2.58490 383.5723 381.771842 381.732639 0.00260707
2.59371 384.21545 382.062775 382.022926 0.002602706
2.60252 385.40637 382.364273 382.323762 0.002594664
2.61132 385.7666 382.675916 382.634726 0.002592241
2.62013 386.20389 382.997325 382.955439 0.002589306
2.62894 386.28513 383.328096 383.285496 0.002588761
2.63775 386.42645 383.66785 383.624517 0.002587815
2.64655 386.76382 384.016207 383.972123 0.002585557
2.65536 386.4635 384.372813 384.327958 0.002587566
2.66417 386.46521 384.737306 384.69166 0.002587555
2.67297 387.27985 385.109342 385.062882 0.002582112
2.68178 387.60672 385.48858 385.441286 0.002579935
2.69059 387.34171 385.87469 385.826539 0.0025817
2.69940 387.46066 386.267347 386.218315 0.002580907
2.70820 388.18167 386.666243 386.616306 0.002576113
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