The structure and energetics of arsenic(iii) oxide intercalated by ionic azides.
Guńka, Piotr A; Kraszewski, Karol; Chen, Yu-Sheng; Zachara, Janusz; Dalton transactions 43 (2014) 12776–12783; doi:10.1039/c4dt01569j

data_7032246
_publ_section_title
;
 The structure and energetics of arsenic(iii) oxide intercalated by ionic
 azides.
;
_journal_issue                   33
_journal_name_full               'Dalton transactions'
_journal_page_first              12776
_journal_page_last               12783
_journal_paper_doi               10.1039/c4dt01569j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(As2 O3), N3, NH4'
_chemical_formula_sum            'As4 H4 N4 O6'
_chemical_formula_weight         455.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
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_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.2354(3)
_cell_length_b                   5.2354(3)
_cell_length_c                   9.6787(5)
_cell_measurement_reflns_used    3746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1840
_cell_measurement_theta_min      4.1760
_cell_volume                     229.75(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1419900000
_diffrn_orient_matrix_UB_12      0.1277204000
_diffrn_orient_matrix_UB_13      0.0019393000
_diffrn_orient_matrix_UB_21      0.0656406000
_diffrn_orient_matrix_UB_22      -0.0899021000
_diffrn_orient_matrix_UB_23      -0.0042678000
_diffrn_orient_matrix_UB_31      -0.0000610000
_diffrn_orient_matrix_UB_32      0.0086422000
_diffrn_orient_matrix_UB_33      -0.0731431000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7048
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.396
_diffrn_reflns_theta_min         4.211
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.432
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.2032
_exptl_crystal_size_mid          0.1744
_exptl_crystal_size_min          0.0162
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0155
_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^)+(0.0187P)^2^+0.1827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                158
_reflns_number_total             171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            allP.cif
_cod_data_source_block           pg42
_cod_original_cell_volume        229.75(3)
_cod_database_code               7032246
_shelxl_version_number           2014-1
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: H1A(0.04167) H1B(0.125)
 Fixed X: H1A(0) H1B(0)
 Fixed Y: H1A(0) H1B(0.162621)
 Fixed Z: H1A(0.09309) H1B(-0.030471)
;
_shelx_res_checksum              39837