#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241847.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_7241847
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             2020-10-21T14:05
_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                 94.769(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5965(6)
_cell_length_b                   11.5222(7)
_cell_length_c                   4.0319(4)
_cell_measurement_pressure       2.746e7(5)
_cell_measurement_temperature    293
_cell_volume                     212.80(4)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.746e7(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    6.1754
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:05|clau1_021rietveld||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           2020-10-21T14:05
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    748.7(14), 385(5), 168(23), -1.37(4)e3, -1.54(11)e3, 1.367(8)e4, 
    1.25(15)e3, -48336(18), 8.98(7)e3, 7.804(7)e4, -2.446(12)e4, 
    -5.979(5)e4, 2.323(15)e4, 1.769(7)e4, -7.71(15)e3, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.056(25); 0:0:C(4,4) = 0.198(24); 
    0:0:C(6,-2) = -0.02(3); 0:0:C(2,-2) = 0.122(18); 0:0:C(4,-4) = -0.279(22); 
    0:0:C(2,2) = 0.409(16); 0:0:C(4,0) = -0.472(22); 0:0:C(6,-6) = -0.144(31); 
    0:0:C(6,4) = -0.068(29); 0:0:C(4,2) = -0.150(21); 0:0:C(6,2) = -0.005(30); 
    0:0:C(6,-4) = 0.098(22); 0:0:C(6,0) = -0.059(28); 0:0:C(2,0) = -0.204(14); 
    0:0:C(4,-2) = 0.122(27); 
;
_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
    5.7(5)e3, -9.1(8)e2, 43(4), 28.6(5), 4(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        0.01190
_pd_proc_ls_prof_wR_expected     0.03523
_pd_proc_ls_prof_wR_factor       0.01749
_refine_ls_goodness_of_fit_all   0.504
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.04852
_refine_ls_shift/su_max          0.0011
_refine_ls_wR_factor_obs         0.01753
_reflns_d_resolution_high        1.111
_reflns_d_resolution_low         5.761
_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             163
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_021rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        212.796(15)
_cod_database_code               7241847
_refine_ls_r_f_factor            0.02699
_gsas_proc_ls_prof_r_b_factor    0.01975
_gsas_proc_ls_prof_wr_b_factor   0.03577
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 0.2853(10) 0.08250(31) 0.0815(9) 1.000 Uiso 0.0074(18) 4
As2 As 0.3141(8) 0.3559(4) 0.0393(8) 1.000 Uiso 0.0074 4
O3 O 0.4713(23) 0.2173(5) 0.102(5) 1.000 Uiso 0.0074 4
O4 O 0.6569(25) 0.4201(15) 0.1590(19) 1.000 Uiso 0.0074 4
O5 O -0.0772(22) 0.1255(21) 0.1318(17) 1.000 Uiso 0.0074 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 100.5(9) 1_555 1_555 4_454 yes
O3 As1 O5 101.8(10) 1_555 1_555 1_555 yes
O4 As1 O5 82.6(4) 4_454 1_555 1_555 yes
O3 As2 O4 89.7(7) 1_555 1_555 1_555 yes
O3 As2 O5 95.7(12) 1_555 1_555 4_554 yes
O4 As2 O5 83.6(4) 1_555 1_555 4_554 yes
As1 O3 As2 126.7(6) 1_555 1_555 1_555 yes
As1 O4 As2 118.5(5) 4_555 1_555 1_555 yes
As1 O5 As2 118.8(5) 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 1.771(5) 1_555 1_555 yes
As1 O4 1.756(5) 1_555 4_454 yes
As1 O5 1.766(5) 1_555 1_555 yes
As2 O3 1.763(5) 1_555 1_555 yes
As2 O4 1.771(5) 1_555 1_555 yes
As2 O5 1.769(5) 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 104.67757 0 0 0
0.01320 102.03979 0 0 0
0.02201 102.31866 0 0 0
0.03081 102.75204 0 0 0
0.03961 105.67888 0 0 0
0.04841 109.16094 0 0 0
0.05721 111.59198 0 0 0
0.06602 113.00689 0 0 0
0.07482 116.88712 0 0 0
0.08362 118.38766 0 0 0
0.09242 115.83501 0 0 0
0.10122 108.74431 0 0 0
0.11003 105.98199 0 0 0
0.11883 104.72611 0 0 0
0.12763 105.87795 0 0 0
0.13643 105.77489 0 0 0
0.14523 104.09142 0 0 0
0.15404 104.35476 0 0 0
0.16284 105.92966 0 0 0
0.17164 105.64501 0 0 0
0.18044 106.36784 0 0 0
0.18925 105.14603 0 0 0
0.19805 105.3195 0 0 0
0.20685 105.03912 0 0 0
0.21565 105.43996 0 0 0
0.22445 105.7572 0 0 0
0.23326 105.14281 0 0 0
0.24206 105.29076 0 0 0
0.25086 105.05306 0 0 0
0.25966 105.76784 0 0 0
0.26846 107.84636 0 0 0
0.27727 110.82091 0 0 0
0.28607 111.45972 0 0 0
0.29487 109.99237 0 0 0
0.30367 109.97859 0 0 0
0.31248 110.77734 0 0 0
0.32128 110.83687 0 0 0
0.33008 110.46045 0 0 0
0.33888 110.52731 0 0 0
0.34768 110.32068 0 0 0
0.35649 109.77663 0 0 0
0.36529 110.49451 0 0 0
0.37409 111.51929 0 0 0
0.38289 112.31902 0 0 0
0.39169 110.91626 0 0 0
0.40050 109.96966 0 0 0
0.40930 109.00765 0 0 0
0.41810 109.28146 0 0 0
0.42690 109.29168 0 0 0
0.43570 109.87609 0 0 0
0.44451 110.18246 0 0 0
0.45331 110.71578 0 0 0
0.46211 111.93033 0 0 0
0.47091 112.50042 0 0 0
0.47972 112.06813 0 0 0
0.48852 110.47939 0 0 0
0.49732 109.52303 0 0 0
0.50612 109.95962 0 0 0
0.51492 110.13421 0 0 0
0.52373 109.02112 0 0 0
0.53253 108.31239 0 0 0
0.54133 109.41932 0 0 0
0.55013 110.68671 0 0 0
0.55893 111.98257 0 0 0
0.56774 111.32494 0 0 0
0.57654 110.66844 0 0 0
0.58534 110.28733 0 0 0
0.59414 109.97683 0 0 0
0.60295 110.67098 0 0 0
0.61175 111.20876 0 0 0
0.62055 110.68074 0 0 0
0.62935 109.23925 0 0 0
0.63815 108.88322 0 0 0
0.64696 109.21375 0 0 0
0.65576 110.64977 0 0 0
0.66456 109.90659 0 0 0
0.67336 108.06052 0 0 0
0.68216 108.96611 0 0 0
0.69097 111.17088 0 0 0
0.69977 111.74651 0 0 0
0.70857 111.25767 0 0 0
0.71737 111.71049 0 0 0
0.72617 111.32264 0 0 0
0.73498 111.54041 0 0 0
0.74378 111.50697 0 0 0
0.75258 112.4189 0 0 0
0.76138 112.31094 0 0 0
0.77019 111.91877 0 0 0
0.77899 111.61462 0 0 0
0.78779 111.91483 0 0 0
0.79659 112.24773 0 0 0
0.80539 111.465 0 0 0
0.81420 110.75191 0 0 0
0.82300 111.86855 0 0 0
0.83180 112.41343 0 0 0
0.84060 113.60017 0 0 0
0.84940 115.1021 0 0 0
0.85821 116.87138 0 0 0
0.86701 117.4778 0 0 0
0.87581 116.9924 0 0 0
0.88461 116.62037 0 0 0
0.89342 117.11793 0 0 0
0.90222 118.72872 0 0 0
0.91102 121.09943 0 0 0
0.91982 122.73828 0 0 0
0.92862 123.69243 0 0 0
0.93743 124.43948 0 0 0
0.94623 124.83867 0 0 0
0.95503 124.29166 0 0 0
0.96383 127.75493 0 0 0
0.97263 131.61757 0 0 0
0.98144 132.33577 0 0 0
0.99024 133.31244 0 0 0
0.99904 136.36681 0 0 0
1.00784 137.44403 0 0 0
1.01664 142.96794 0 0 0
1.02545 149.7778 0 0 0
1.03425 159.80884 0 0 0
1.04305 170.08804 0 0 0
1.05185 181.49438 0 0 0
1.06066 186.923 0 0 0
1.06946 193.60016 0 0 0
1.07826 196.29489 0 0 0
1.08706 199.92693 0 0 0
1.09586 205.14729 0 0 0
1.10467 212.41074 0 0 0
1.11347 220.32722 0 0 0
1.12227 225.95694 0 0 0
1.13107 230.54953 0 0 0
1.13987 233.38078 0 0 0
1.14868 235.13974 0 0 0
1.15748 237.32417 0 0 0
1.16628 240.42026 0 0 0
1.17508 244.67235 0 0 0
1.18389 247.37955 0 0 0
1.19269 249.22412 0 0 0
1.20149 249.81862 0 0 0
1.21029 251.19382 0 0 0
1.21909 253.62859 0 0 0
1.22790 256.56952 0 0 0
1.23670 260.13535 0 0 0
1.24550 262.37167 0 0 0
1.25430 263.49442 0 0 0
1.26310 263.737 0 0 0
1.27191 265.39017 0 0 0
1.28071 267.35641 0 0 0
1.28951 270.14966 0 0 0
1.29831 272.91772 0 0 0
1.30711 274.49033 0 0 0
1.31592 275.73978 0 0 0
1.32472 276.5195 0 0 0
1.33352 277.93832 0 0 0
1.34232 279.30597 0 0 0
1.35113 280.90662 0 0 0
1.35993 280.89188 0 0 0
1.36873 280.72696 0 0 0
1.37753 282.59808 0 0 0
1.38633 284.69238 0 0 0
1.39514 286.38434 0 0 0
1.40394 286.57117 0 0 0
1.41274 287.41672 0 0 0
1.42154 288.36292 0 0 0
1.43034 290.39255 0 0 0
1.43915 291.50909 0 0 0
1.44795 292.40869 0 0 0
1.45675 292.7142 0 0 0
1.46555 293.61191 0 0 0
1.47436 294.08307 0 0 0
1.48316 294.66452 0 0 0
1.49196 297.65424 0 0 0
1.50076 299.12686 0 0 0
1.50956 300.45215 0 0 0
1.51837 301.44067 0 0 0
1.52717 302.42072 0 0 0
1.53597 302.50815 0 0 0
1.54477 303.79169 0 0 0
1.55357 305.19623 0 0 0
1.56238 306.29709 0 0 0
1.57118 306.65802 0 0 0
1.57998 307.46448 0 0 0
1.58878 308.92535 0 0 0
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1.61519 310.29636 0 0 0
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1.69441 317.3465 0 0 0
1.70321 317.62741 0 0 0
1.71201 318.55344 0 0 0
1.72081 319.48459 0 0 0
1.72962 319.38986 0 0 0
1.73842 320.2478 0 0 0
1.74722 321.14789 0 0 0
1.75602 321.89651 0 0 0
1.76483 322.3931 0 0 0
1.77363 324.04037 0 0 0
1.78243 324.82422 0 0 0
1.79123 325.18198 0 0 0
1.80003 326.23315 0 0 0
1.80884 327.34802 0 0 0
1.81764 327.78348 0 0 0
1.82644 329.10114 0 0 0
1.83524 329.97614 0 0 0
1.84404 330.69455 0 0 0
1.85285 331.21942 0 0 0
1.86165 331.90973 0 0 0
1.87045 332.6629 0 0 0
1.87925 334.03989 0 0 0
1.88805 334.32175 0 0 0
1.89686 333.2543 0 0 0
1.90566 332.92789 0 0 0
1.91446 333.85928 0 0 0
1.92326 335.06085 0 0 0
1.93207 335.83643 0 0 0
1.94087 336.36206 0 0 0
1.94967 336.81808 0 0 0
1.95847 336.84079 0 0 0
1.96727 336.78665 0 0 0
1.97608 336.9736 0 0 0
1.98488 338.27963 0 0 0
1.99368 339.65775 0 0 0
2.00248 340.79428 0 0 0
2.01128 340.69681 0 0 0
2.02009 341.35922 0 0 0
2.02889 341.49768 0 0 0
2.03769 341.65503 0 0 0
2.04649 342.11633 0 0 0
2.05530 343.29053 0 0 0
2.06410 344.85031 0 0 0
2.07290 345.67966 0 0 0
2.08170 345.96365 0 0 0
2.09050 346.56799 0 0 0
2.09931 346.5683 0 0 0
2.10811 346.50967 0 0 0
2.11691 347.34943 0 0 0
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2.13451 348.99902 0 0 0
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2.21373 354.03183 0 0 0
2.22254 354.82236 0 0 0
2.23134 355.46509 0 0 0
2.24014 356.31305 0 0 0
2.24894 357.00766 0 0 0
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2.35457 360.6315 0 0 0
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2.37217 361.61469 0 0 0
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2.38978 362.86349 0 0 0
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2.40738 362.2309 0 0 0
2.41618 362.68756 0 0 0
2.42498 364.00879 0 0 0
2.43379 364.69455 0 0 0
2.44259 365.42664 0 0 0
2.45139 366.02368 0 0 0
2.46019 366.28705 0 0 0
2.46899 367.25873 0 0 0
2.47780 368.72842 0 0 0
2.48660 369.44946 0 0 0
2.49540 369.11984 0 0 0
2.50420 369.0535 0 0 0
2.51301 368.23529 0 0 0
2.52181 367.88312 0 0 0
2.53061 368.16223 0 0 0
2.53941 368.32648 0 0 0
2.54821 369.55783 0 0 0
2.55702 369.66229 0 0 0
2.56582 370.40643 362.444829 362.282928 0.002699737
2.57462 370.48203 363.684325 363.521799 0.002699186
2.58342 371.48352 364.878125 364.714969 0.002691909
2.59222 372.22263 366.027647 365.863858 0.002686564
2.60103 373.01016 367.134266 366.969837 0.002680892
2.60983 372.92804 368.199337 368.034265 0.002681482
2.61863 371.73679 369.224209 369.058489 0.002690075
2.62743 371.7692 370.210175 370.043802 0.002689841
2.63624 373.17255 371.158487 370.991457 0.002679726
2.64504 374.43549 372.070351 371.902659 0.002670687
2.65384 374.34195 372.947036 372.778675 0.002671354
2.66264 374.73364 373.789687 373.620654 0.002668562
2.67144 374.50845 374.599456 374.429745 0.002670167
2.68025 374.70367 375.37744 375.207046 0.002668776
2.68905 375.53555 376.12479 375.953708 0.002662864
2.69785 376.47928 376.842549 376.670773 0.002656189
2.70665 376.26639 377.531753 377.359278 0.002657692
2.71545 376.03931 378.193439 378.020259 0.002659296
2.72426 377.10333 378.828571 378.654681 0.002651793
2.73306 377.68625 379.438163 379.263557 0.0026477
2.74186 378.10745 380.023139 379.847811 0.002644751
2.75066 378.45969 380.584421 380.408366 0.002642289
2.75946 378.34372 381.122892 380.946103 0.002643099
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