#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241842.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_7241842
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             2020-10-21T11:59
_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                 94.695(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7786(7)
_cell_length_b                   11.9057(5)
_cell_length_c                   4.1994(6)
_cell_measurement_pressure       1.406e7(11)
_cell_measurement_temperature    293
_cell_volume                     238.11(5)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.406e7(11)
_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    5.5189
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:59|clau1_015rietveld||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           2020-10-21T11:59
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    726.5(20), 441(7), 68(31), -1.36(6)e3, 2.44(15)e3, 9.36(11)e3, 
    -2.539(20)e4, -28573(25), 8.557(10)e4, 4.174(10)e4, -1.3499(17)e5, 
    -2.929(8)e4, 1.0231(21)e5, 7.96(11)e3, -3.010(21)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.205(30); 0:0:C(4,4) = 0.572(29); 
    0:0:C(6,-2) = -0.09(3); 0:0:C(2,-2) = -0.013(18); 0:0:C(4,-4) = 0.110(26); 
    0:0:C(2,2) = 0.333(20); 0:0:C(4,0) = 0.055(24); 0:0:C(6,-6) = -0.35(4); 
    0:0:C(6,4) = 0.07(3); 0:0:C(4,2) = -0.029(24); 0:0:C(6,2) = 0.24(3); 
    0:0:C(6,-4) = -0.093(26); 0:0:C(6,0) = -0.16(3); 0:0:C(2,0) = 0.265(19); 
    0:0:C(4,-2) = -0.528(29); 
;
_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
    2.0(4)e3, -6(5)e1, 1.6(21), 17.7(4), 8(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        0.01546
_pd_proc_ls_prof_wR_expected     0.03508
_pd_proc_ls_prof_wR_factor       0.02547
_refine_ls_goodness_of_fit_all   0.736
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.05581
_refine_ls_shift/su_max          0.0001
_refine_ls_wR_factor_obs         0.02549
_reflns_d_resolution_high        1.106
_reflns_d_resolution_low         5.953
_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             182
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_015rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        238.110(21)
_cod_database_code               7241842
_refine_ls_r_f_factor            0.03495
_gsas_proc_ls_prof_r_b_factor    0.02869
_gsas_proc_ls_prof_wr_b_factor   0.05320
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 0.2840(8) 0.08812(30) 0.0617(10) 1.000 Uiso 0.0139(21) 4
As2 As 0.3274(7) 0.3574(4) 0.0236(10) 1.000 Uiso 0.0139 4
O3 O 0.434(4) 0.2213(6) 0.153(6) 1.000 Uiso 0.0139 4
O4 O 0.6594(23) 0.4143(14) 0.1501(23) 1.000 Uiso 0.0139 4
O5 O -0.0638(25) 0.1241(22) 0.1328(24) 1.000 Uiso 0.0139 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 108.8(10) 1_555 1_555 4_454 yes
O3 As1 O5 96.7(12) 1_555 1_555 1_555 yes
O4 As1 O5 85.6(6) 4_454 1_555 1_555 yes
O3 As2 O4 91.7(7) 1_555 1_555 1_555 yes
O3 As2 O5 107.3(15) 1_555 1_555 4_554 yes
O4 As2 O5 84.6(6) 1_555 1_555 4_554 yes
As1 O3 As2 130.7(8) 1_555 1_555 1_555 yes
As1 O4 As2 120.4(7) 4_555 1_555 1_555 yes
As1 O5 As2 122.5(8) 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 1.769(7) 1_555 1_555 yes
As1 O4 1.782(7) 1_555 4_454 yes
As1 O5 1.765(7) 1_555 1_555 yes
As2 O3 1.771(7) 1_555 1_555 yes
As2 O4 1.766(7) 1_555 1_555 yes
As2 O5 1.775(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 115.97303 0 0 0
0.01320 111.3387 0 0 0
0.02201 112.69579 0 0 0
0.03081 116.38974 0 0 0
0.03961 116.30412 0 0 0
0.04841 112.22437 0 0 0
0.05721 103.32552 0 0 0
0.06602 104.23131 0 0 0
0.07482 111.51225 0 0 0
0.08362 115.0219 0 0 0
0.09242 114.41209 0 0 0
0.10122 113.28314 0 0 0
0.11003 110.26906 0 0 0
0.11883 107.95936 0 0 0
0.12763 107.9376 0 0 0
0.13643 108.00277 0 0 0
0.14523 106.31442 0 0 0
0.15404 104.60239 0 0 0
0.16284 105.12254 0 0 0
0.17164 107.52209 0 0 0
0.18044 109.30092 0 0 0
0.18925 108.33652 0 0 0
0.19805 106.04958 0 0 0
0.20685 106.40683 0 0 0
0.21565 105.73955 0 0 0
0.22445 106.63757 0 0 0
0.23326 108.99358 0 0 0
0.24206 111.7738 0 0 0
0.25086 111.83852 0 0 0
0.25966 111.91931 0 0 0
0.26846 112.41528 0 0 0
0.27727 113.63563 0 0 0
0.28607 112.74648 0 0 0
0.29487 113.91211 0 0 0
0.30367 114.23988 0 0 0
0.31248 114.00417 0 0 0
0.32128 113.08924 0 0 0
0.33008 113.36073 0 0 0
0.33888 114.64053 0 0 0
0.34768 115.593 0 0 0
0.35649 115.71268 0 0 0
0.36529 115.2451 0 0 0
0.37409 114.12209 0 0 0
0.38289 112.7897 0 0 0
0.39169 111.77579 0 0 0
0.40050 113.00799 0 0 0
0.40930 113.30125 0 0 0
0.41810 112.13056 0 0 0
0.42690 111.24223 0 0 0
0.43570 111.65606 0 0 0
0.44451 111.8353 0 0 0
0.45331 111.10219 0 0 0
0.46211 110.43054 0 0 0
0.47091 111.89139 0 0 0
0.47972 111.82296 0 0 0
0.48852 111.50256 0 0 0
0.49732 111.07667 0 0 0
0.50612 110.72825 0 0 0
0.51492 111.17704 0 0 0
0.52373 110.77741 0 0 0
0.53253 110.3121 0 0 0
0.54133 110.63126 0 0 0
0.55013 110.40784 0 0 0
0.55893 109.66384 0 0 0
0.56774 109.14563 0 0 0
0.57654 110.28458 0 0 0
0.58534 110.71945 0 0 0
0.59414 111.13292 0 0 0
0.60295 111.82757 0 0 0
0.61175 111.29907 0 0 0
0.62055 111.25113 0 0 0
0.62935 111.2325 0 0 0
0.63815 112.3187 0 0 0
0.64696 111.19956 0 0 0
0.65576 110.94603 0 0 0
0.66456 111.3835 0 0 0
0.67336 112.27985 0 0 0
0.68216 112.40965 0 0 0
0.69097 111.2036 0 0 0
0.69977 110.41125 0 0 0
0.70857 111.62226 0 0 0
0.71737 112.7599 0 0 0
0.72617 114.05694 0 0 0
0.73498 113.97609 0 0 0
0.74378 112.99662 0 0 0
0.75258 112.01442 0 0 0
0.76138 111.52873 0 0 0
0.77019 111.40707 0 0 0
0.77899 112.14114 0 0 0
0.78779 112.41996 0 0 0
0.79659 113.05956 0 0 0
0.80539 113.13311 0 0 0
0.81420 112.89348 0 0 0
0.82300 113.20288 0 0 0
0.83180 114.35908 0 0 0
0.84060 115.1005 0 0 0
0.84940 115.8236 0 0 0
0.85821 116.57412 0 0 0
0.86701 117.04596 0 0 0
0.87581 118.29237 0 0 0
0.88461 118.01874 0 0 0
0.89342 117.69991 0 0 0
0.90222 118.18766 0 0 0
0.91102 120.58634 0 0 0
0.91982 122.86207 0 0 0
0.92862 124.77221 0 0 0
0.93743 125.00676 0 0 0
0.94623 126.09694 0 0 0
0.95503 127.35295 0 0 0
0.96383 129.23169 0 0 0
0.97263 129.57115 0 0 0
0.98144 131.92776 0 0 0
0.99024 135.0437 0 0 0
0.99904 140.68047 0 0 0
1.00784 147.13184 0 0 0
1.01664 151.9969 0 0 0
1.02545 155.90756 0 0 0
1.03425 163.95313 0 0 0
1.04305 171.10341 0 0 0
1.05185 176.01756 0 0 0
1.06066 180.23215 0 0 0
1.06946 190.74272 0 0 0
1.07826 196.62921 0 0 0
1.08706 201.43787 0 0 0
1.09586 205.72008 0 0 0
1.10467 210.88672 0 0 0
1.11347 217.25378 0 0 0
1.12227 223.10643 0 0 0
1.13107 228.54201 0 0 0
1.13987 232.58884 0 0 0
1.14868 236.98286 0 0 0
1.15748 240.26427 0 0 0
1.16628 242.66069 0 0 0
1.17508 244.41965 0 0 0
1.18389 247.05557 0 0 0
1.19269 249.72682 0 0 0
1.20149 252.80797 0 0 0
1.21029 254.28146 0 0 0
1.21909 255.64101 0 0 0
1.22790 257.11426 0 0 0
1.23670 259.86624 0 0 0
1.24550 262.20206 0 0 0
1.25430 265.3999 0 0 0
1.26310 267.16342 0 0 0
1.27191 267.49564 0 0 0
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1.28951 269.00241 0 0 0
1.29831 271.95352 0 0 0
1.30711 274.05563 0 0 0
1.31592 275.87354 0 0 0
1.32472 276.85428 0 0 0
1.33352 277.95557 0 0 0
1.34232 278.1015 0 0 0
1.35113 280.04825 0 0 0
1.35993 282.60779 0 0 0
1.36873 284.86594 0 0 0
1.37753 286.66528 0 0 0
1.38633 286.6965 0 0 0
1.39514 286.9389 0 0 0
1.40394 287.81161 0 0 0
1.41274 289.81808 0 0 0
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1.43034 292.21725 0 0 0
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1.45675 295.83612 0 0 0
1.46555 295.60107 0 0 0
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1.49196 300.59589 0 0 0
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1.50956 302.36615 0 0 0
1.51837 303.18152 0 0 0
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1.53597 305.66141 0 0 0
1.54477 306.17868 0 0 0
1.55357 306.71561 0 0 0
1.56238 308.18259 0 0 0
1.57118 308.63684 0 0 0
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1.75602 325.05328 0 0 0
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1.79123 326.3028 0 0 0
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1.80884 328.46414 0 0 0
1.81764 330.54419 0 0 0
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1.87045 331.46594 0 0 0
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1.89686 335.24518 0 0 0
1.90566 335.62451 0 0 0
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1.95847 339.04904 0 0 0
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1.97608 340.23099 0 0 0
1.98488 340.98013 0 0 0
1.99368 342.0015 0 0 0
2.00248 342.67664 0 0 0
2.01128 342.64584 0 0 0
2.02009 343.36517 0 0 0
2.02889 343.79596 0 0 0
2.03769 344.41782 0 0 0
2.04649 344.91104 0 0 0
2.05530 346.50586 0 0 0
2.06410 347.92215 0 0 0
2.07290 348.02368 0 0 0
2.08170 348.68451 0 0 0
2.09050 349.14124 0 0 0
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2.40738 366.44247 0 0 0
2.41618 367.05219 356.595238 356.508117 0.002724408
2.42498 367.15411 358.015168 357.927553 0.002723652
2.43379 367.44525 359.380277 359.292164 0.002721494
2.44259 367.08255 360.692326 360.603709 0.002724183
2.45139 366.95932 361.953078 361.863952 0.002725098
2.46019 367.68234 363.164169 363.074528 0.002719739
2.46899 368.58405 364.33609 364.237171 0.002713085
2.47780 368.42825 365.452924 365.353451 0.002714233
2.48660 367.76541 366.524973 366.424939 0.002719125
2.49540 368.38937 367.553736 367.453136 0.002714519
2.50420 368.828 368.554794 368.439607 0.002711291
2.51301 369.50266 369.501587 369.385774 0.00270634
2.52181 371.12756 370.409495 370.293052 0.002694491
2.53061 371.44305 371.279909 371.162828 0.002692203
2.53941 372.14053 372.114199 371.996475 0.002687157
2.54821 371.83377 372.913682 372.795307 0.002689374
2.55702 372.27866 373.679633 373.5606 0.00268616
2.56582 372.57813 374.459371 374.293581 0.002684001
2.57462 372.69711 375.162129 374.995517 0.002683144
2.58342 373.37466 375.835011 375.66757 0.002678275
2.59222 374.09506 376.479175 376.310895 0.002673117
2.60103 375.41888 377.095737 376.926611 0.002663691
2.60983 375.50156 377.685793 377.515813 0.002663105
2.61863 375.25787 378.250423 378.07958 0.002664834
2.62743 374.78632 378.790663 378.618948 0.002668187
2.63624 374.84927 379.324858 379.134919 0.002667739
2.64504 374.94788 379.81934 379.628456 0.002667037
2.65384 375.5369 380.292386 380.100548 0.002662854
2.66264 376.54312 380.744906 380.552103 0.002655738
2.67144 376.99509 381.177799 380.984022 0.002652554
2.68025 377.11459 381.591928 381.397167 0.002651714
2.68905 376.32736 381.988171 381.792415 0.002657261
2.69785 376.21188 382.367339 382.170579 0.002658077
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