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_4513289
_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         'As12 O18'
_chemical_formula_sum            'As12 O18'
_chemical_formula_weight         1187.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 144.2(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.543(10)
_cell_length_b                   12.8595(7)
_cell_length_c                   16.032(18)
_cell_measurement_pressure       9.60e6(7)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1670
_cell_measurement_theta_min      2.2570
_cell_volume                     1513(8)
_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         9.60e6(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.373
_diffrn_measured_fraction_theta_max 0.195
_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      0.0148489000
_diffrn_orient_matrix_UB_12      -0.0027354000
_diffrn_orient_matrix_UB_13      0.0342617000
_diffrn_orient_matrix_UB_21      0.0326910000
_diffrn_orient_matrix_UB_22      -0.0252238000
_diffrn_orient_matrix_UB_23      0.0148640000
_diffrn_orient_matrix_UB_31      0.0435860000
_diffrn_orient_matrix_UB_32      0.0198503000
_diffrn_orient_matrix_UB_33      0.0236296000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41427
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_laue_measured_fraction_full 0.373
_diffrn_reflns_laue_measured_fraction_max 0.195
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3094
_diffrn_reflns_point_group_measured_fraction_full 0.373
_diffrn_reflns_point_group_measured_fraction_max 0.195
_diffrn_reflns_theta_full        14.392
_diffrn_reflns_theta_max         21.610
_diffrn_reflns_theta_min         1.863
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61251
_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    5.213
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.447
_refine_diff_density_min         -2.791
_refine_diff_density_rms         0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.1702
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4161
_refine_ls_wR_factor_ref         0.5026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                597
_reflns_number_total             1739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00567_si_002.cif
_cod_data_source_block           mclau2_014big_trmx
_cod_depositor_comments
'Adding full bibliography for 4513277--4513300.cif.'
_cod_original_cell_volume        1512(5)
_cod_database_code               4513289
_olex2_refinement_description
;
1. Restrained distances
 As12-O29 \\sim As11-O28 \\sim As11-O25 \\sim As11-O20 \\sim As4-O20 \\sim
As4-O18 \\sim As3-O18 \\sim As3-
 O30 \\sim As3-O16 \\sim As2-O16 \\sim As2-O17 \\sim As12-O17 \\sim As2-O14
\\sim As1-O14 \\sim As1-O13 ~
 As5-O13 \\sim As5-O19 \\sim As5-O21 \\sim As6-O21 \\sim As6-O23 \\sim As8-O22
\\sim As8-O24 \\sim As1-O15
 \\sim As9-O15 \\sim As9-O26 \\sim As9-O27 \\sim As10-O27 \\sim As8-O26_$1
\\sim As12-O30_$2 \\sim As7-
 O24_$3 \\sim As4-O19_$4 \\sim As10-O28_$4 \\sim As10-O29_$4 \\sim As7-O25_$5
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(As1) \\sim Ueq, Uanis(As9) \\sim Ueq, Uanis(As3) \\sim Ueq, Uanis(As11)
\\sim Ueq, Uanis(As2) \\sim Ueq, Uanis(As10) \\sim Ueq, Uanis(As7) \\sim Ueq,
Uanis(As6) \\sim Ueq, Uanis(As8) \\sim Ueq, Uanis(As4) \\sim Ueq, Uanis(As12)
\\sim Ueq, Uanis(As5) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
;
_shelx_res_checksum              49310
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'