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_7032248
_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, K'
_chemical_formula_sum            'As4 K N3 O6'
_chemical_formula_weight         476.81
_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_primary     direct
_audit_creation_date             2014-05-26
_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                   5.2429(10)
_cell_length_b                   5.2429(10)
_cell_length_c                   9.5072(18)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    35(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.45
_cell_volume                     226.32(7)
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      35(2)
_diffrn_detector                 'APEXII CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details
'0.5 degree frames measured for 0.3 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'silicon 1 1 1 and 3 1 1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.38745
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.803
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            778
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        13.443
_diffrn_reflns_theta_max         15.993
_diffrn_reflns_theta_min         2.710
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8125.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_description       plate
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0241P)^2^+1.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                150
_reflns_number_total             155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            allP.cif
_cod_data_source_block           int_35k
_cod_original_cell_volume        226.32(10)
_cod_database_code               7032248
_shelxl_version_number           2014-1
_olex2_refinement_description
;
1. Others
 Fixed U13: As1(0) O1(0) K1(0) N1(0) N2(0)
 Fixed U23: As1(0) O1(0) K1(0) N1(0) N2(0)
 Fixed X: As1(0.3333) O1(0) K1(0) N1(0) N2(0)
 Fixed Y: As1(0.6667) O1(0.5) K1(0) N1(0) N2(0)
 Fixed Z: K1(0) N1(0.5)
;
_shelx_res_checksum              50746