Cascade of High-Pressure Transitions of Claudetite II and the First Polar Phase of Arsenic(III) Oxide
Guńka, Piotr A.; Dranka, Maciej; Hanfland, Michael; Dziubek, Kamil F.; Katrusiak, Andrzej; Zachara, Janusz; Crystal Growth & Design 15 (2015) 3950–; doi:10.1021/acs.cgd.5b00567

data_4513296
_publ_section_title
;
 Cascade of High-Pressure Transitions of Claudetite II and the First Polar
 Phase of Arsenic(III) Oxide
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3950
_journal_paper_doi               10.1021/acs.cgd.5b00567
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '0.5(As4 O6)'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2015-04-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.025(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4114(5)
_cell_length_b                   4.18950(10)
_cell_length_c                   7.614(3)
_cell_measurement_pressure       7.42e6(37)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2810
_cell_measurement_theta_min      1.4750
_cell_volume                     256.56(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      He
_diffrn_ambient_pressure         7.42e6(37)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.402
_diffrn_measured_fraction_theta_max 0.260
_diffrn_measurement_details
;
  1 phi    142.00  218.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     152
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'MAR-CrysAlisPro-abstract goniometer: imported MAR images'
_diffrn_measurement_method       '\p scans'
_diffrn_orient_matrix_UB_11      0.0567506000
_diffrn_orient_matrix_UB_12      0.0080716000
_diffrn_orient_matrix_UB_13      0.0134075000
_diffrn_orient_matrix_UB_21      -0.0023811000
_diffrn_orient_matrix_UB_22      0.0762566000
_diffrn_orient_matrix_UB_23      0.0306251000
_diffrn_orient_matrix_UB_31      0.0043023000
_diffrn_orient_matrix_UB_32      -0.0623591000
_diffrn_orient_matrix_UB_33      0.0391316000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41427
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_laue_measured_fraction_full 0.402
_diffrn_reflns_laue_measured_fraction_max 0.260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            700
_diffrn_reflns_point_group_measured_fraction_full 0.426
_diffrn_reflns_point_group_measured_fraction_max 0.264
_diffrn_reflns_theta_full        14.392
_diffrn_reflns_theta_max         20.540
_diffrn_reflns_theta_min         1.476
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    5.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    5.122
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.373
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         560
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1540P)^2^+3.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.840
_reflns_friedel_fraction_full    0.458
_reflns_friedel_fraction_max     0.270
_reflns_number_gt                504
_reflns_number_total             560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00567_si_002.cif
_cod_data_source_block           mclau2_021_pl
_cod_depositor_comments
'Adding full bibliography for 4513277--4513300.cif.'
_cod_database_code               4513296
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.0(5) 1.0(5)
2. Restrained distances
 As1-O1 \\sim As1-O2 \\sim As2-O2 \\sim As2-O3 \\sim As3-O4 \\sim As3-O5 \\sim
As4-O5 \\sim As4-O6 \\sim As1-
 O1 \\sim As1-O1 \\sim As1-O1_$1 \\sim As2-O3_$2 \\sim As3-O4_$3 \\sim As4-O6_$4
 with sigma of 0.01
;
_shelx_res_checksum              34110
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'