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_4513278
_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         'As2 O3'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-02
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;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
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_cell_length_b                   4.55112(13)
_cell_length_c                   9.000(3)
_cell_measurement_pressure       3.7e5(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.4690
_cell_measurement_theta_min      2.9340
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_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)
;
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_diffrn_ambient_pressure         3.7e5(5)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.452
_diffrn_measured_fraction_theta_max 0.272
_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'
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'MAR-CrysAlisPro-abstract goniometer: imported MAR images'
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_diffrn_orient_matrix_UB_13      0.0468819000
_diffrn_orient_matrix_UB_21      0.0317300000
_diffrn_orient_matrix_UB_22      -0.0710356000
_diffrn_orient_matrix_UB_23      -0.0024546000
_diffrn_orient_matrix_UB_31      0.0413983000
_diffrn_orient_matrix_UB_32      0.0562996000
_diffrn_orient_matrix_UB_33      0.0036641000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_R_equivalents  0.0288
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            857
_diffrn_reflns_point_group_measured_fraction_full 0.452
_diffrn_reflns_point_group_measured_fraction_max 0.272
_diffrn_reflns_theta_full        14.392
_diffrn_reflns_theta_max         20.474
_diffrn_reflns_theta_min         2.937
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77594
_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    4.107
_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         0.663
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.093(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0500P)^2^+0.6220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                406
_reflns_number_total             440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00567_si_002.cif
_cod_data_source_block           mclau2_002
_cod_depositor_comments
'Adding full bibliography for 4513277--4513300.cif.'
_cod_original_cell_volume        319.93(11)
_cod_database_code               4513278
_olex2_refinement_description
;
;
_shelx_res_checksum              67512
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'