Compressed Arsenolite As4O6and Its Helium Clathrate As4O6·2He
Guńka, Piotr A.; Dziubek, Kamil F.; Gładysiak, Andrzej; Dranka, Maciej; Piechota, Jacek; Hanfland, Michael; Katrusiak, Andrzej; Zachara, Janusz; Crystal Growth & Design 15 (2015) 3740–; doi:10.1021/acs.cgd.5b00390

data_4513587
_publ_section_title
;
 Compressed Arsenolite As4O6and Its Helium Clathrate As4O6&#x00B7;2He
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3740
_journal_paper_doi               10.1021/acs.cgd.5b00390
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(As2 O3)'
_chemical_formula_sum            'As4 O6'
_chemical_formula_weight         395.68
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-22
_audit_creation_method
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Olex2 1.2-beta
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
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_cell_length_a                   9.8807(4)
_cell_length_b                   9.8807(4)
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_cell_measurement_reflns_used    321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6140
_cell_measurement_theta_min      2.0730
_cell_volume                     964.64(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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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)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.676
_diffrn_measurement_details
;
  1 phi    148.00  212.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     128
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_diffrn_measurement_device       'abstract diffractometer'
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'MAR-CrysAlisPro-abstract goniometer: imported MAR images'
_diffrn_measurement_method       '\p scans'
_diffrn_orient_matrix_UB_11      -0.0005487000
_diffrn_orient_matrix_UB_12      -0.0341823000
_diffrn_orient_matrix_UB_13      -0.0243025000
_diffrn_orient_matrix_UB_21      -0.0291112000
_diffrn_orient_matrix_UB_22      -0.0171908000
_diffrn_orient_matrix_UB_23      0.0247645000
_diffrn_orient_matrix_UB_31      -0.0301817000
_diffrn_orient_matrix_UB_32      0.0171799000
_diffrn_orient_matrix_UB_33      -0.0234948000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41427
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.820
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            445
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_theta_full        14.392
_diffrn_reflns_theta_max         19.915
_diffrn_reflns_theta_min         2.081
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69949
_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    5.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         92
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0220P)^2^+18.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                87
_reflns_number_total             92
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00390_si_002.cif
_cod_data_source_block           marseno_027
_cod_depositor_comments
;

2022-02-23
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        964.63(11)
_cod_database_code               4513587
_chemical_oxdiff_formula         'As4 O6'
_olex2_refinement_description
;
;
_shelx_res_checksum              43412
_shelx_hkl_checksum              57793
_shelx_shelxl_version_number     2014/7