#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241836.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_7241836
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             2020-10-21T10:52
_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                 94.516(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1811(4)
_cell_length_b                   12.63631(18)
_cell_length_c                   4.46609(28)
_cell_measurement_pressure       1.75e6(5)
_cell_measurement_temperature    293
_cell_volume                     291.49(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.75e6(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    4.5083
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T10:52|clau1_005rietveld||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           2020-10-21T10:52
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 20 terms:
    704.0(14), 366(7), -773(23), -1.76(7)e3, 1.813(9)e4, 3.287(19)e4, 
    -1.4947(7)e5, -2.7552(7)e5, 5.9993(9)e5, 1.23604(19)e6, -1.346420(28)e6, 
    -3.23637(9)e6, 1.77392(8)e6, 5.09685(11)e6, -1.35750(10)e6, 
    -4.75263(21)e6, 5.5468(4)e5, 2.41667(12)e6, -9.254(13)e4, 
    -5.1624(24)e5, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 1.015(19); 0:0:C(6,6) = 0.533(15); 
    0:0:C(6,-2) = 0.188(19); 0:0:C(2,-2) = 0.367(10); 0:0:C(4,-4) = 0.169(15); 
    0:0:C(2,2) = 0.901(11); 0:0:C(4,0) = 0.240(15); 0:0:C(6,-6) = -0.455(21); 
    0:0:C(6,4) = -0.080(22); 0:0:C(4,2) = -0.116(16); 0:0:C(6,2) = 0.129(18); 
    0:0:C(6,-4) = -0.030(18); 0:0:C(6,0) = -0.051(20); 0:0:C(2,0) = 0.515(13); 
    0:0:C(4,-2) = -0.068(15); 
;
_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
    6.0(4)e2, -99(7), 5.5(3), 0.49(9), 1.5(23), 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        0.01719
_pd_proc_ls_prof_wR_expected     0.03564
_pd_proc_ls_prof_wR_factor       0.02716
_refine_ls_goodness_of_fit_all   0.782
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.26726
_refine_ls_shift/su_max          0.0057
_refine_ls_wR_factor_obs         0.02743
_reflns_d_resolution_high        1.193
_reflns_d_resolution_low         6.318
_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             180
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_005rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        291.485(12)
_cod_database_code               7241836
_refine_ls_r_f_factor            0.08434
_gsas_proc_ls_prof_r_b_factor    0.03090
_gsas_proc_ls_prof_wr_b_factor   0.04010
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 0.2583(10) 0.09646(18) 0.0474(5) 1.000 Uiso 0.0097(11) 4
As2 As 0.3489(8) 0.35284(20) 0.0105(5) 1.000 Uiso 0.0097 4
O3 O 0.4154(29) 0.2189(5) 0.0816(27) 1.000 Uiso 0.0097 4
O4 O 0.6585(20) 0.4010(11) 0.1508(16) 1.000 Uiso 0.0097 4
O5 O -0.0481(21) 0.1413(12) 0.1398(19) 1.000 Uiso 0.0097 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 99.5(6) 1_555 1_555 4_454 yes
O3 As1 O5 96.7(8) 1_555 1_555 1_555 yes
O4 As1 O5 91.7(5) 4_454 1_555 1_555 yes
O3 As2 O4 96.2(6) 1_555 1_555 1_555 yes
O3 As2 O5 98.0(7) 1_555 1_555 4_554 yes
O4 As2 O5 89.2(5) 1_555 1_555 4_554 yes
As1 O3 As2 139.0(8) 1_555 1_555 1_555 yes
As1 O4 As2 122.1(6) 4_555 1_555 1_555 yes
As1 O5 As2 124.9(7) 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 1.750(7) 1_555 1_555 yes
As1 O4 1.806(6) 1_555 4_454 yes
As1 O5 1.765(7) 1_555 1_555 yes
As2 O3 1.751(7) 1_555 1_555 yes
As2 O4 1.783(7) 1_555 1_555 yes
As2 O5 1.781(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 106.44714 0 0 0
0.01320 106.62825 0 0 0
0.02201 107.37715 0 0 0
0.03081 108.03072 0 0 0
0.03961 108.72736 0 0 0
0.04841 107.95171 0 0 0
0.05721 105.95028 0 0 0
0.06602 104.39085 0 0 0
0.07482 104.77921 0 0 0
0.08362 105.2752 0 0 0
0.09242 105.71353 0 0 0
0.10122 106.61003 0 0 0
0.11003 106.56859 0 0 0
0.11883 106.06676 0 0 0
0.12763 105.58132 0 0 0
0.13643 105.80892 0 0 0
0.14523 106.67789 0 0 0
0.15404 106.56346 0 0 0
0.16284 106.2136 0 0 0
0.17164 106.22623 0 0 0
0.18044 106.89117 0 0 0
0.18925 105.79659 0 0 0
0.19805 104.52452 0 0 0
0.20685 103.9572 0 0 0
0.21565 105.45891 0 0 0
0.22445 107.85892 0 0 0
0.23326 107.8208 0 0 0
0.24206 107.14878 0 0 0
0.25086 106.06794 0 0 0
0.25966 106.27171 0 0 0
0.26846 108.38245 0 0 0
0.27727 109.61588 0 0 0
0.28607 110.47453 0 0 0
0.29487 109.61125 0 0 0
0.30367 109.60117 0 0 0
0.31248 108.29148 0 0 0
0.32128 108.23658 0 0 0
0.33008 108.4261 0 0 0
0.33888 110.14986 0 0 0
0.34768 110.13625 0 0 0
0.35649 110.7526 0 0 0
0.36529 110.55099 0 0 0
0.37409 110.07289 0 0 0
0.38289 110.36261 0 0 0
0.39169 111.02518 0 0 0
0.40050 110.72581 0 0 0
0.40930 110.74089 0 0 0
0.41810 110.09605 0 0 0
0.42690 110.72466 0 0 0
0.43570 110.67216 0 0 0
0.44451 110.64748 0 0 0
0.45331 110.50221 0 0 0
0.46211 110.9978 0 0 0
0.47091 111.25694 0 0 0
0.47972 110.80293 0 0 0
0.48852 110.65495 0 0 0
0.49732 110.296 0 0 0
0.50612 109.8959 0 0 0
0.51492 110.07954 0 0 0
0.52373 109.83144 0 0 0
0.53253 109.74389 0 0 0
0.54133 109.3093 0 0 0
0.55013 109.38037 0 0 0
0.55893 109.7749 0 0 0
0.56774 109.88516 0 0 0
0.57654 110.38721 0 0 0
0.58534 110.04546 0 0 0
0.59414 110.26441 0 0 0
0.60295 110.3979 0 0 0
0.61175 110.33178 0 0 0
0.62055 109.66057 0 0 0
0.62935 108.99536 0 0 0
0.63815 108.91147 0 0 0
0.64696 108.64598 0 0 0
0.65576 109.25201 0 0 0
0.66456 108.7949 0 0 0
0.67336 109.21896 0 0 0
0.68216 109.66179 0 0 0
0.69097 109.88924 0 0 0
0.69977 111.14584 0 0 0
0.70857 111.49648 0 0 0
0.71737 111.02839 0 0 0
0.72617 110.41104 0 0 0
0.73498 111.00807 0 0 0
0.74378 111.86946 0 0 0
0.75258 111.98662 0 0 0
0.76138 111.17324 0 0 0
0.77019 111.50202 0 0 0
0.77899 113.18913 0 0 0
0.78779 113.21508 0 0 0
0.79659 112.56186 0 0 0
0.80539 111.80667 0 0 0
0.81420 111.77613 0 0 0
0.82300 112.32295 0 0 0
0.83180 111.7956 0 0 0
0.84060 112.38802 0 0 0
0.84940 114.29701 0 0 0
0.85821 114.92941 0 0 0
0.86701 116.18843 0 0 0
0.87581 117.0826 0 0 0
0.88461 116.87823 0 0 0
0.89342 116.80706 0 0 0
0.90222 118.41957 0 0 0
0.91102 119.41426 0 0 0
0.91982 121.45313 0 0 0
0.92862 124.5145 0 0 0
0.93743 126.83016 0 0 0
0.94623 128.13806 0 0 0
0.95503 130.04411 0 0 0
0.96383 129.922 0 0 0
0.97263 129.23125 0 0 0
0.98144 131.19354 0 0 0
0.99024 134.18796 0 0 0
0.99904 136.74854 0 0 0
1.00784 139.42142 0 0 0
1.01664 144.40425 0 0 0
1.02545 149.7939 0 0 0
1.03425 156.48891 0 0 0
1.04305 161.70221 0 0 0
1.05185 169.70773 0 0 0
1.06066 173.0484 0 0 0
1.06946 180.7998 0 0 0
1.07826 187.08994 0 0 0
1.08706 193.0269 0 0 0
1.09586 200.63594 0 0 0
1.10467 209.16142 0 0 0
1.11347 218.05815 0 0 0
1.12227 224.94353 0 0 0
1.13107 231.0177 0 0 0
1.13987 234.25853 0 0 0
1.14868 237.16916 0 0 0
1.15748 240.88985 0 0 0
1.16628 242.36705 0 0 0
1.17508 244.32452 0 0 0
1.18389 246.58522 0 0 0
1.19269 248.96956 0 0 0
1.20149 250.91388 0 0 0
1.21029 253.51474 0 0 0
1.21909 255.82968 0 0 0
1.22790 256.79105 0 0 0
1.23670 259.19995 0 0 0
1.24550 262.41736 0 0 0
1.25430 264.49243 0 0 0
1.26310 265.50745 0 0 0
1.27191 267.59195 0 0 0
1.28071 269.76968 0 0 0
1.28951 271.80988 0 0 0
1.29831 273.90442 0 0 0
1.30711 275.51425 0 0 0
1.31592 276.6142 0 0 0
1.32472 276.19263 0 0 0
1.33352 278.21387 0 0 0
1.34232 279.93631 0 0 0
1.35113 282.14114 0 0 0
1.35993 283.52875 0 0 0
1.36873 285.41113 0 0 0
1.37753 287.59738 0 0 0
1.38633 289.93314 0 0 0
1.39514 291.44376 0 0 0
1.40394 291.93509 0 0 0
1.41274 292.8121 0 0 0
1.42154 294.24863 0 0 0
1.43034 295.49274 0 0 0
1.43915 296.02359 0 0 0
1.44795 296.12885 0 0 0
1.45675 296.86734 0 0 0
1.46555 298.61075 0 0 0
1.47436 300.55939 0 0 0
1.48316 301.36783 0 0 0
1.49196 302.57236 0 0 0
1.50076 304.13623 0 0 0
1.50956 306.08987 0 0 0
1.51837 307.92972 0 0 0
1.52717 307.90671 0 0 0
1.53597 308.40402 0 0 0
1.54477 309.18524 0 0 0
1.55357 310.7894 0 0 0
1.56238 310.03299 0 0 0
1.57118 310.06552 0 0 0
1.57998 311.03455 0 0 0
1.58878 313.60095 0 0 0
1.59758 314.32806 0 0 0
1.60639 314.29596 0 0 0
1.61519 314.84863 0 0 0
1.62399 315.9838 0 0 0
1.63279 316.78769 0 0 0
1.64160 317.68839 0 0 0
1.65040 319.22034 0 0 0
1.65920 320.07446 0 0 0
1.66800 320.43686 0 0 0
1.67680 320.79953 0 0 0
1.68561 321.46707 0 0 0
1.69441 322.74771 0 0 0
1.70321 324.28903 0 0 0
1.71201 325.06036 0 0 0
1.72081 324.96213 0 0 0
1.72962 326.27649 0 0 0
1.73842 328.54712 0 0 0
1.74722 329.33359 0 0 0
1.75602 329.23007 0 0 0
1.76483 329.06894 0 0 0
1.77363 329.81351 0 0 0
1.78243 331.0834 0 0 0
1.79123 331.2081 0 0 0
1.80003 331.42706 0 0 0
1.80884 331.78238 0 0 0
1.81764 334.44003 0 0 0
1.82644 336.39056 0 0 0
1.83524 337.89346 0 0 0
1.84404 337.63574 0 0 0
1.85285 337.49646 0 0 0
1.86165 337.44904 0 0 0
1.87045 339.19928 0 0 0
1.87925 340.72998 0 0 0
1.88805 341.37823 0 0 0
1.89686 342.51831 0 0 0
1.90566 343.21402 0 0 0
1.91446 343.04849 0 0 0
1.92326 342.96579 0 0 0
1.93207 343.22137 0 0 0
1.94087 343.33942 0 0 0
1.94967 345.15384 0 0 0
1.95847 346.9144 0 0 0
1.96727 347.63498 0 0 0
1.97608 348.43488 0 0 0
1.98488 348.45834 0 0 0
1.99368 348.96918 0 0 0
2.00248 349.3179 0 0 0
2.01128 349.6207 0 0 0
2.02009 349.22351 0 0 0
2.02889 350.03397 0 0 0
2.03769 351.67538 0 0 0
2.04649 352.88428 0 0 0
2.05530 353.9393 0 0 0
2.06410 355.05807 0 0 0
2.07290 355.60901 0 0 0
2.08170 355.27036 0 0 0
2.09050 355.34305 0 0 0
2.09931 355.82062 0 0 0
2.10811 356.12546 0 0 0
2.11691 356.59949 0 0 0
2.12571 357.67377 0 0 0
2.13451 358.12146 0 0 0
2.14332 358.28024 0 0 0
2.15212 358.39511 0 0 0
2.16092 358.59116 0 0 0
2.16972 359.19913 0 0 0
2.17852 360.06503 0 0 0
2.18733 360.70044 0 0 0
2.19613 361.11615 0 0 0
2.20493 361.46423 0 0 0
2.21373 361.93564 370.26737 370.261713 0.002762922
2.22254 363.56415 369.369476 369.363754 0.002750546
2.23134 364.01874 368.601243 368.595455 0.002747111
2.24014 363.59354 367.954626 367.94877 0.002750324
2.24894 364.41373 367.422012 367.416088 0.002744134
2.25774 365.25848 366.996108 366.990114 0.002737787
2.26655 366.49115 366.66994 366.663875 0.002728579
2.27535 366.83826 366.43685 366.430713 0.002725997
2.28415 367.48929 366.290498 366.284287 0.002721168
2.29295 367.91925 366.224839 366.218553 0.002717988
2.30175 368.42334 366.234108 366.227746 0.002714269
2.31056 368.23511 366.312819 366.306379 0.002715656
2.31936 368.59369 366.455751 366.449232 0.002713014
2.32816 368.35226 366.657937 366.651337 0.002714793
2.33696 368.32025 366.914653 366.907972 0.002715029
2.34576 369.13873 367.221416 367.21465 0.002709009
2.35457 370.08008 367.57398 367.567129 0.002702118
2.36337 370.54456 367.9683 367.961363 0.002698731
2.37217 371.26315 368.415406 368.393535 0.002693507
2.38097 372.3696 368.882068 368.860005 0.002685504
2.38978 373.73969 369.379636 369.35738 0.002675659
2.39858 374.2644 369.904859 369.882405 0.002671908
2.40738 374.98959 370.454679 370.432025 0.002666741
2.41618 375.13068 371.026194 371.003337 0.002665738
2.42498 375.26233 371.616723 371.59366 0.002664803
2.43379 376.17078 372.223692 372.20042 0.002658367
2.44259 376.36987 372.844688 372.821203 0.002656961
2.45139 376.14554 373.477468 373.453768 0.002658545
2.46019 375.63943 374.119887 374.095968 0.002662127
2.46899 376.00284 374.770006 374.745865 0.002659554
2.47780 376.77658 375.425952 375.401585 0.002654093
2.48660 377.77939 376.085995 376.061398 0.002647048
2.49540 377.99951 376.748502 376.723672 0.002645506
2.50420 378.94238 377.41202 377.386954 0.002638924
2.51301 380.01767 378.075139 378.049832 0.002631457
2.52181 381.19086 378.736564 378.711013 0.002623358
2.53061 381.50403 379.395108 379.369308 0.002621204
2.53941 381.4986 380.049692 380.02364 0.002621242
2.54821 381.50479 380.699313 380.673005 0.002621199
2.55702 381.84344 381.343045 381.316475 0.002618874
2.56582 382.11832 381.980029 381.953194 0.00261699
2.57462 382.57739 382.609549 382.582445 0.00261385
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