#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241851.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_7241851
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             2020-10-21T14:57
_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                 94.7684(30)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6657(4)
_cell_length_b                   11.6700(6)
_cell_length_c                   4.10270(28)
_cell_measurement_pressure       2.064e7(5)
_cell_measurement_temperature    293
_cell_volume                     222.61(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.064e7(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    5.9031
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:57|clau1_025rietveld||id09a
_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           2020-10-21T14:57
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    723.2(7), 475.7(27), 1661(7), -5088(17), -92410(16), 140895(24), 
    2.321328(5)e6, -2.679400(15)e6, -2.9821572(12)e7, 3.0628777(10)e7, 
    2.24693570(13)e8, -2.14122594(22)e8, -1.087205839(9)e9, 9.72083466(22)e8, 
    3.566032314(5)e9, -3.003356319(12)e9, -8.170649781(9)e9, 
    6.496592495(8)e9, 1.3241346002(13)e10, -9.958257970(19)e9, 
    -1.5128080987(15)e10, 1.0780241087(26)e10, 1.1925846770(12)e10, 
    -8.066150999(25)e9, -6.176410630(6)e9, 3.971416256(14)e9, 
    1.891719641(8)e9, -1.158120704(10)e9, -2.59700153(24)e8, 
    1.5158993(4)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.013(21); 0:0:C(4,4) = 0.173(20); 
    0:0:C(6,-2) = 0.010(25); 0:0:C(2,-2) = 0.132(14); 0:0:C(4,-4) = -0.132(18); 
    0:0:C(2,2) = 0.404(14); 0:0:C(4,0) = -0.106(16); 0:0:C(6,-6) = -0.137(26); 
    0:0:C(6,4) = -0.222(24); 0:0:C(4,2) = 0.022(18); 0:0:C(6,2) = 0.071(24); 
    0:0:C(6,-4) = 0.092(19); 0:0:C(6,0) = -0.162(23); 0:0:C(2,0) = -0.325(13); 
    0:0:C(4,-2) = 0.050(18); 
;
_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
    3.4(3)e3, -4.2(6)e2, 18.0(27), 3.8(3), -14(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        0.00702
_pd_proc_ls_prof_wR_expected     0.03615
_pd_proc_ls_prof_wR_factor       0.01064
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.03770
_refine_ls_shift/su_max          0.0011
_refine_ls_wR_factor_obs         0.01064
_reflns_d_resolution_high        1.111
_reflns_d_resolution_low         5.835
_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             171
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_025rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        222.612(13)
_cod_database_code               7241851
_refine_ls_r_f_factor            0.02351
_gsas_proc_ls_prof_r_b_factor    0.01247
_gsas_proc_ls_prof_wr_b_factor   0.02157
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 0.2859(7) 0.08729(27) 0.0741(6) 1.000 Uiso 0.0186(15) 4
As2 As 0.3214(6) 0.35890(32) 0.0313(6) 1.000 Uiso 0.0186 4
O3 O 0.4676(17) 0.2204(3) 0.103(4) 1.000 Uiso 0.0186 4
O4 O 0.6598(18) 0.4206(12) 0.1548(13) 1.000 Uiso 0.0186 4
O5 O -0.0734(17) 0.1260(19) 0.1284(11) 1.000 Uiso 0.0186 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 103.2(7) 1_555 1_555 4_454 yes
O3 As1 O5 102.8(9) 1_555 1_555 1_555 yes
O4 As1 O5 83.90(31) 4_454 1_555 1_555 yes
O3 As2 O4 90.1(5) 1_555 1_555 1_555 yes
O3 As2 O5 96.5(10) 1_555 1_555 4_554 yes
O4 As2 O5 85.23(31) 1_555 1_555 4_554 yes
As1 O3 As2 128.0(5) 1_555 1_555 1_555 yes
As1 O4 As2 118.2(3) 4_555 1_555 1_555 yes
As1 O5 As2 118.8(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 1.7684(29) 1_555 1_555 yes
As1 O4 1.7736(29) 1_555 4_454 yes
As1 O5 1.7681(29) 1_555 1_555 yes
As2 O3 1.7697(29) 1_555 1_555 yes
As2 O4 1.7704(29) 1_555 1_555 yes
As2 O5 1.7719(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 123.06828 0 0 0
0.01321 115.82195 0 0 0
0.02202 112.43443 0 0 0
0.03083 107.48361 0 0 0
0.03963 104.55753 0 0 0
0.04844 104.61485 0 0 0
0.05725 105.0751 0 0 0
0.06605 105.06104 0 0 0
0.07486 103.69389 0 0 0
0.08367 102.17377 0 0 0
0.09248 103.27356 0 0 0
0.10128 104.67896 0 0 0
0.11009 106.52628 0 0 0
0.11890 109.24891 0 0 0
0.12770 108.70357 0 0 0
0.13651 108.45874 0 0 0
0.14532 108.85057 0 0 0
0.15413 111.32442 0 0 0
0.16293 110.73145 0 0 0
0.17174 108.90695 0 0 0
0.18055 108.39747 0 0 0
0.18935 107.86208 0 0 0
0.19816 108.68879 0 0 0
0.20697 107.66699 0 0 0
0.21578 107.47379 0 0 0
0.22458 107.01423 0 0 0
0.23339 107.50678 0 0 0
0.24220 107.35281 0 0 0
0.25100 107.17912 0 0 0
0.25981 106.12163 0 0 0
0.26862 108.13924 0 0 0
0.27743 108.98808 0 0 0
0.28623 108.78832 0 0 0
0.29504 109.22881 0 0 0
0.30385 109.91425 0 0 0
0.31265 110.84901 0 0 0
0.32146 112.03144 0 0 0
0.33027 111.14752 0 0 0
0.33908 110.91816 0 0 0
0.34788 110.97868 0 0 0
0.35669 111.50385 0 0 0
0.36550 111.29334 0 0 0
0.37430 112.01748 0 0 0
0.38311 111.93255 0 0 0
0.39192 110.80527 0 0 0
0.40073 110.72588 0 0 0
0.40953 110.99831 0 0 0
0.41834 111.36917 0 0 0
0.42715 110.85341 0 0 0
0.43595 110.11614 0 0 0
0.44476 109.56349 0 0 0
0.45357 110.29103 0 0 0
0.46238 110.25166 0 0 0
0.47118 109.13911 0 0 0
0.47999 108.57996 0 0 0
0.48880 108.86388 0 0 0
0.49760 109.38983 0 0 0
0.50641 108.83041 0 0 0
0.51522 107.93418 0 0 0
0.52403 107.68681 0 0 0
0.53283 109.04915 0 0 0
0.54164 110.11501 0 0 0
0.55045 111.02312 0 0 0
0.55926 110.51357 0 0 0
0.56806 109.90195 0 0 0
0.57687 109.89348 0 0 0
0.58568 110.08709 0 0 0
0.59448 109.71117 0 0 0
0.60329 109.37183 0 0 0
0.61210 110.00825 0 0 0
0.62091 111.00324 0 0 0
0.62971 110.64145 0 0 0
0.63852 110.46265 0 0 0
0.64733 110.70956 0 0 0
0.65613 112.86089 0 0 0
0.66494 113.2354 0 0 0
0.67375 113.19689 0 0 0
0.68256 112.62932 0 0 0
0.69136 112.03389 0 0 0
0.70017 112.63405 0 0 0
0.70898 111.2351 0 0 0
0.71778 110.21129 0 0 0
0.72659 110.42124 0 0 0
0.73540 110.97073 0 0 0
0.74421 111.34173 0 0 0
0.75301 111.77851 0 0 0
0.76182 111.3614 0 0 0
0.77063 111.01154 0 0 0
0.77943 111.51289 0 0 0
0.78824 111.86325 0 0 0
0.79705 111.86622 0 0 0
0.80586 112.16996 0 0 0
0.81466 112.05596 0 0 0
0.82347 112.22748 0 0 0
0.83228 113.18121 0 0 0
0.84108 115.23867 0 0 0
0.84989 116.31284 0 0 0
0.85870 115.23333 0 0 0
0.86751 115.23854 0 0 0
0.87631 116.02122 0 0 0
0.88512 117.63974 0 0 0
0.89393 119.43647 0 0 0
0.90273 119.60737 0 0 0
0.91154 119.42091 0 0 0
0.92035 120.2237 0 0 0
0.92916 121.40786 0 0 0
0.93796 122.32737 0 0 0
0.94677 125.93938 0 0 0
0.95558 130.42052 0 0 0
0.96438 133.35637 0 0 0
0.97319 133.39085 0 0 0
0.98200 131.91475 0 0 0
0.99081 131.92305 0 0 0
0.99961 134.14125 0 0 0
1.00842 135.77423 0 0 0
1.01723 142.61548 0 0 0
1.02604 147.37704 0 0 0
1.03484 154.91643 0 0 0
1.04365 162.85268 0 0 0
1.05246 175.09631 0 0 0
1.06126 181.43454 0 0 0
1.07007 189.40489 0 0 0
1.07888 194.37791 0 0 0
1.08769 201.96959 0 0 0
1.09649 206.46957 0 0 0
1.10530 210.36282 0 0 0
1.11411 217.00439 0 0 0
1.12291 223.6754 0 0 0
1.13172 230.10144 0 0 0
1.14053 232.80016 0 0 0
1.14934 235.94788 0 0 0
1.15814 239.02934 0 0 0
1.16695 242.31322 0 0 0
1.17576 244.17639 0 0 0
1.18456 244.92224 0 0 0
1.19337 247.36139 0 0 0
1.20218 249.52757 0 0 0
1.21099 251.10664 0 0 0
1.21979 252.53984 0 0 0
1.22860 255.67264 0 0 0
1.23741 258.6763 0 0 0
1.24621 260.2869 0 0 0
1.25502 262.27454 0 0 0
1.26383 264.69992 0 0 0
1.27264 267.048 0 0 0
1.28144 267.61456 0 0 0
1.29025 268.04083 0 0 0
1.29906 269.2988 0 0 0
1.30786 271.85593 0 0 0
1.31667 274.53244 0 0 0
1.32548 276.15576 0 0 0
1.33429 277.49463 0 0 0
1.34309 278.60205 0 0 0
1.35190 279.20398 0 0 0
1.36071 279.75198 0 0 0
1.36951 280.65579 0 0 0
1.37832 282.25162 0 0 0
1.38713 284.48172 0 0 0
1.39594 285.93149 0 0 0
1.40474 285.72183 0 0 0
1.41355 285.78268 0 0 0
1.42236 287.85019 0 0 0
1.43116 289.91278 0 0 0
1.43997 291.82431 0 0 0
1.44878 294.09836 0 0 0
1.45759 294.67685 0 0 0
1.46639 294.02341 0 0 0
1.47520 294.79913 0 0 0
1.48401 296.88809 0 0 0
1.49281 299.12741 0 0 0
1.50162 299.27487 0 0 0
1.51043 299.42236 0 0 0
1.51924 299.86252 0 0 0
1.52804 300.43692 0 0 0
1.53685 300.9664 0 0 0
1.54566 302.12466 0 0 0
1.55446 303.59232 0 0 0
1.56327 304.68713 0 0 0
1.57208 305.80426 0 0 0
1.58089 306.26862 0 0 0
1.58969 307.89407 0 0 0
1.59850 308.45627 0 0 0
1.60731 309.33911 0 0 0
1.61612 310.47836 0 0 0
1.62492 311.77591 0 0 0
1.63373 312.61154 0 0 0
1.64254 313.07205 0 0 0
1.65134 313.37628 0 0 0
1.66015 313.13022 0 0 0
1.66896 314.03775 0 0 0
1.67777 315.09174 0 0 0
1.68657 316.50592 0 0 0
1.69538 316.77112 0 0 0
1.70419 317.54562 0 0 0
1.71299 318.42926 0 0 0
1.72180 319.67007 0 0 0
1.73061 320.72913 0 0 0
1.73942 320.57153 0 0 0
1.74822 321.55118 0 0 0
1.75703 322.72705 0 0 0
1.76584 324.37476 0 0 0
1.77464 324.57593 0 0 0
1.78345 324.96719 0 0 0
1.79226 325.754 0 0 0
1.80107 325.9129 0 0 0
1.80987 326.68137 0 0 0
1.81868 327.04965 0 0 0
1.82749 327.84067 0 0 0
1.83629 328.53555 0 0 0
1.84510 329.24475 0 0 0
1.85391 329.16217 0 0 0
1.86272 329.37247 328.388205 328.328046 0.003036076
1.87152 330.42807 329.858447 329.79806 0.003026377
1.88033 331.51605 331.150118 331.089501 0.003016445
1.88914 333.207 332.288421 332.227571 0.003001137
1.89794 334.14371 333.295856 333.234774 0.002992724
1.90675 334.25607 334.192457 334.13114 0.002991718
1.91556 333.33667 334.996048 334.934495 0.00299997
1.92437 333.62949 335.72236 335.660569 0.002997337
1.93317 335.36398 336.385258 336.323227 0.002981835
1.94198 337.16101 336.996881 336.934609 0.002965942
1.95079 338.04272 337.567847 337.505333 0.002958206
1.95959 337.93521 338.107343 338.044584 0.002959147
1.96840 337.32443 338.623285 338.56028 0.002964505
1.97721 337.95074 339.122441 339.059188 0.002959011
1.98602 339.21533 339.610536 339.547034 0.00294798
1.99482 340.3252 340.092397 340.028643 0.002938366
2.00363 340.72049 340.571987 340.507981 0.002934957
2.01244 341.59598 341.052537 340.988277 0.002927435
2.02124 341.90921 341.53662 341.472104 0.002924753
2.03005 342.75708 342.026231 341.961457 0.002917518
2.03886 342.63287 342.522864 342.45783 0.002918576
2.04767 343.2597 343.02966 342.962248 0.002913246
2.05647 343.91434 343.543045 343.475363 0.002907701
2.06528 345.22385 344.065429 343.997476 0.002896671
2.07409 346.07306 344.596851 344.528624 0.002889563
2.08289 345.80035 345.13706 345.068558 0.002891842
2.09170 346.05103 345.685674 345.616894 0.002889747
2.10051 346.49216 346.242079 346.173021 0.002886068
2.10932 347.30286 346.80555 346.73621 0.002879331
2.11812 347.48767 347.375258 347.305634 0.0028778
2.12693 347.82181 347.970565 347.880376 0.002875035
2.13574 348.22214 348.550001 348.459463 0.00287173
2.14455 349.314 349.132776 349.041888 0.002862754
2.15335 349.84998 349.717866 349.626626 0.002858368
2.16216 348.85886 350.304233 350.212638 0.002866489
2.17097 348.46503 350.89087 350.798917 0.002869728
2.17977 349.95621 351.476767 351.384454 0.0028575
2.18858 352.48981 352.060961 351.968285 0.002836961
2.19739 353.46664 352.642529 352.549489 0.002829121
2.20620 353.25052 353.220585 353.127178 0.002830852
2.21500 353.12952 353.806057 353.700524 0.002831822
2.22381 353.88608 354.374706 354.268765 0.002825768
2.23262 355.74194 354.937555 354.831204 0.002811026
2.24142 357.24167 355.493957 355.387192 0.002799226
2.25023 357.38083 356.043333 355.936152 0.002798136
2.25904 357.1319 356.585172 356.477573 0.002800086
2.26785 357.31952 357.119031 357.01101 0.002798616
2.27665 357.41974 357.644526 357.536079 0.002797831
2.28546 358.35385 358.161343 358.052469 0.002790538
2.29427 358.18048 358.669236 358.55993 0.002791889
2.30307 358.07913 359.168015 359.058275 0.002792679
2.31188 357.68832 359.657552 359.547375 0.00279573
2.32069 358.5206 360.137774 360.027157 0.00278924
2.32950 359.49225 360.60866 360.497599 0.002781701
2.33830 360.4469 361.070248 360.95874 0.002774334
2.34711 361.0835 361.52261 361.410652 0.002769443
2.35592 362.54446 361.986611 361.853464 0.002758282
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