#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241845.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_7241845
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             2020-10-21T10:59
_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                 94.364(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2690(4)
_cell_length_b                   12.82716(16)
_cell_length_c                   4.51254(30)
_cell_measurement_pressure       5.4e5(5)
_cell_measurement_temperature    293
_cell_volume                     304.10(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         5.4e5(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    4.3212
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T10:59|clau1_003rietveld||id09b
_pd_meas_number_of_points        4000
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    782.8(6), 239.2(26), -1114(12), 5648(19), 6.191(5)e4, -278335(30), 
    -1.28727(5)e6, 6.063937(16)e6, 1.483102(5)e7, -7.2912329(16)e7, 
    -1.01039853(18)e8, 5.30395748(26)e8, 4.3281636(5)e8, -2.500318791(24)e9, 
    -1.22014767(6)e9, 8.006860697(13)e9, 2.319376186(30)e9, -1.7915873546(12)e10, 
    -2.980478975(19)e9, 2.8351649121(23)e10, 2.52825269(5)e9, 
    -3.1628384839(30)e10, -1.32117156(7)e9, 2.4348018031(29)e10, 
    3.4919292(5)e8, -1.2316078086(16)e10, -8.761903(9)e6, 3.685288436(12)e9, 
    -1.164285(10)e7, -4.9443567(5)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.528(18); 0:0:C(6,6) = 0.089(17); 
    0:0:C(6,-2) = -0.156(21); 0:0:C(2,-2) = -0.074(11); 0:0:C(4,-4) = -0.134(16); 
    0:0:C(2,2) = -0.263(11); 0:0:C(4,0) = 0.293(14); 0:0:C(6,-6) = 0.471(21); 
    0:0:C(6,4) = 0.323(23); 0:0:C(4,2) = -0.388(18); 0:0:C(6,2) = -0.241(20); 
    0:0:C(6,-4) = -0.055(20); 0:0:C(6,0) = -0.028(20); 0:0:C(2,0) = 0.816(13); 
    0:0:C(4,-2) = -0.402(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
    53(30), -14(6), 1.95(28), 0.23(9), 21.3(26), 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        0.00660
_pd_proc_ls_prof_wR_expected     0.03477
_pd_proc_ls_prof_wR_factor       0.01017
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.09325
_refine_ls_shift/su_max          0.0004
_refine_ls_wR_factor_obs         0.01020
_reflns_d_resolution_high        1.202
_reflns_d_resolution_low         6.414
_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             183
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_003rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        304.104(11)
_cod_database_code               7241845
_refine_ls_r_f_factor            0.04845
_gsas_proc_ls_prof_r_b_factor    0.01330
_gsas_proc_ls_prof_wr_b_factor   0.02634
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 0.2560(7) 0.09887(18) 0.0386(9) 1.000 Uiso 0.0011(12) 4
As2 As 0.3512(5) 0.35064(19) 0.0037(9) 1.000 Uiso 0.0011 4
O3 O 0.4211(18) 0.21889(31) 0.086(5) 1.000 Uiso 0.0011 4
O4 O 0.6565(11) 0.3876(10) 0.1564(13) 1.000 Uiso 0.0011 4
O5 O -0.0425(14) 0.1451(11) 0.1409(14) 1.000 Uiso 0.0011 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 98.0(8) 1_555 1_555 4_454 yes
O3 As1 O5 96.6(7) 1_555 1_555 1_555 yes
O4 As1 O5 91.0(4) 4_454 1_555 1_555 yes
O3 As2 O4 90.3(4) 1_555 1_555 1_555 yes
O3 As2 O5 98.6(10) 1_555 1_555 4_554 yes
O4 As2 O5 90.6(4) 1_555 1_555 4_554 yes
As1 O3 As2 135.5(4) 1_555 1_555 1_555 yes
As1 O4 As2 126.8(5) 4_555 1_555 1_555 yes
As1 O5 As2 126.8(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 1.7733(29) 1_555 1_555 yes
As1 O4 1.7725(29) 1_555 4_454 yes
As1 O5 1.7749(29) 1_555 1_555 yes
As2 O3 1.7634(29) 1_555 1_555 yes
As2 O4 1.7660(29) 1_555 1_555 yes
As2 O5 1.7706(29) 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 110.88128 0 0 0
0.01321 112.02883 0 0 0
0.02202 113.08712 0 0 0
0.03083 109.97532 0 0 0
0.03963 107.50637 0 0 0
0.04844 105.31312 0 0 0
0.05725 105.37281 0 0 0
0.06605 104.3267 0 0 0
0.07486 104.59062 0 0 0
0.08367 104.16719 0 0 0
0.09248 104.85167 0 0 0
0.10128 104.63193 0 0 0
0.11009 104.52472 0 0 0
0.11890 104.90537 0 0 0
0.12770 105.54061 0 0 0
0.13651 105.61244 0 0 0
0.14532 104.21741 0 0 0
0.15413 105.15057 0 0 0
0.16293 105.43537 0 0 0
0.17174 106.50997 0 0 0
0.18055 106.20427 0 0 0
0.18935 106.298 0 0 0
0.19816 106.12174 0 0 0
0.20697 106.12741 0 0 0
0.21578 105.31084 0 0 0
0.22458 105.50249 0 0 0
0.23339 105.95099 0 0 0
0.24220 107.08839 0 0 0
0.25100 108.15091 0 0 0
0.25981 108.89423 0 0 0
0.26862 111.15749 0 0 0
0.27743 115.63641 0 0 0
0.28623 117.59696 0 0 0
0.29504 116.4302 0 0 0
0.30385 114.6059 0 0 0
0.31265 112.38779 0 0 0
0.32146 111.54327 0 0 0
0.33027 111.78263 0 0 0
0.33908 112.20147 0 0 0
0.34788 112.03135 0 0 0
0.35669 111.54203 0 0 0
0.36550 110.15353 0 0 0
0.37430 110.05855 0 0 0
0.38311 109.86495 0 0 0
0.39192 111.04333 0 0 0
0.40073 111.5141 0 0 0
0.40953 112.9538 0 0 0
0.41834 114.35498 0 0 0
0.42715 114.35748 0 0 0
0.43595 114.10443 0 0 0
0.44476 113.83931 0 0 0
0.45357 114.01981 0 0 0
0.46238 113.85059 0 0 0
0.47118 112.17596 0 0 0
0.47999 110.50166 0 0 0
0.48880 110.48582 0 0 0
0.49760 110.61709 0 0 0
0.50641 111.76645 0 0 0
0.51522 112.70025 0 0 0
0.52403 113.31376 0 0 0
0.53283 112.61272 0 0 0
0.54164 111.75623 0 0 0
0.55045 111.86808 0 0 0
0.55925 112.70805 0 0 0
0.56806 113.25793 0 0 0
0.57687 112.07762 0 0 0
0.58568 111.89946 0 0 0
0.59448 111.69861 0 0 0
0.60329 112.24815 0 0 0
0.61210 112.46396 0 0 0
0.62091 112.63622 0 0 0
0.62971 112.33858 0 0 0
0.63852 112.02351 0 0 0
0.64733 110.99883 0 0 0
0.65613 110.32499 0 0 0
0.66494 110.73078 0 0 0
0.67375 112.08038 0 0 0
0.68256 112.65051 0 0 0
0.69136 112.82188 0 0 0
0.70017 112.87254 0 0 0
0.70898 113.53629 0 0 0
0.71778 114.0345 0 0 0
0.72659 114.43555 0 0 0
0.73540 114.0812 0 0 0
0.74421 113.27271 0 0 0
0.75301 113.36128 0 0 0
0.76182 113.31378 0 0 0
0.77063 113.30617 0 0 0
0.77943 113.00538 0 0 0
0.78824 114.07462 0 0 0
0.79705 113.52671 0 0 0
0.80586 113.56056 0 0 0
0.81466 113.86357 0 0 0
0.82347 114.41327 0 0 0
0.83228 113.62103 0 0 0
0.84108 113.89872 0 0 0
0.84989 114.02803 0 0 0
0.85870 115.28915 0 0 0
0.86751 115.67013 0 0 0
0.87631 116.55635 0 0 0
0.88512 117.19505 0 0 0
0.89393 119.01133 0 0 0
0.90273 120.02425 0 0 0
0.91154 121.30619 0 0 0
0.92035 121.94592 0 0 0
0.92916 122.73228 0 0 0
0.93796 124.86527 0 0 0
0.94677 126.9808 0 0 0
0.95558 129.5453 0 0 0
0.96438 129.61469 0 0 0
0.97319 130.59406 0 0 0
0.98200 131.22807 0 0 0
0.99081 134.42601 0 0 0
0.99961 138.91035 0 0 0
1.00842 142.22159 0 0 0
1.01723 146.34416 0 0 0
1.02603 151.04527 0 0 0
1.03484 160.28993 0 0 0
1.04365 168.4823 0 0 0
1.05246 178.25523 0 0 0
1.06126 184.81668 0 0 0
1.07007 197.17075 0 0 0
1.07888 203.57504 0 0 0
1.08768 209.57251 0 0 0
1.09649 213.88902 0 0 0
1.10530 218.76981 0 0 0
1.11411 225.05948 0 0 0
1.12291 230.94792 0 0 0
1.13172 237.80217 0 0 0
1.14053 243.50113 0 0 0
1.14933 247.26175 0 0 0
1.15814 249.33064 0 0 0
1.16695 250.75069 0 0 0
1.17576 252.82367 0 0 0
1.18456 255.02449 0 0 0
1.19337 257.37665 0 0 0
1.20218 259.07526 0 0 0
1.21099 261.16077 0 0 0
1.21979 263.74875 0 0 0
1.22860 265.8522 0 0 0
1.23741 268.28882 0 0 0
1.24621 270.18137 0 0 0
1.25502 271.62695 0 0 0
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1.27264 274.57861 0 0 0
1.28144 276.88559 0 0 0
1.29025 280.70963 0 0 0
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1.30786 285.11856 0 0 0
1.31667 286.60947 0 0 0
1.32548 288.05167 0 0 0
1.33429 289.45844 0 0 0
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1.35190 291.17981 0 0 0
1.36071 291.93701 0 0 0
1.36951 293.09332 0 0 0
1.37832 294.13049 0 0 0
1.38713 296.27655 0 0 0
1.39594 298.41171 0 0 0
1.40474 299.58063 0 0 0
1.41355 299.73169 0 0 0
1.42236 300.89734 0 0 0
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1.73061 335.53363 0 0 0
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1.90675 350.39581 0 0 0
1.91556 351.74005 0 0 0
1.92437 352.47546 0 0 0
1.93317 352.9541 0 0 0
1.94198 352.66104 0 0 0
1.95079 353.27289 0 0 0
1.95959 355.2175 0 0 0
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1.97721 356.41141 0 0 0
1.98602 356.49191 0 0 0
1.99482 357.7706 0 0 0
2.00363 359.3584 0 0 0
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2.44399 386.64359 0 0 0
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2.46160 386.28857 0 0 0
2.47041 387.81384 0 0 0
2.47922 388.25281 0 0 0
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2.60252 395.76749 0 0 0
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2.65536 398.21484 0 0 0
2.66417 398.77112 0 0 0
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2.69940 400.48788 0 0 0
2.70820 401.3952 0 0 0
2.71701 401.69553 0 0 0
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2.77866 404.07458 0 0 0
2.78747 403.79422 0 0 0
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2.83150 407.30313 0 0 0
2.84031 408.72272 0 0 0
2.84912 409.16071 0 0 0
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