#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4511752
loop_
_publ_author_name
'Stöger, Berthold'
'Dušek, Michal'
_publ_section_title
;
 Complex Polymorphism and Polytypism of Potassium Metaarsenate, KAsO3
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4640
_journal_paper_doi               10.1021/cg500733w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'As K O3'
_chemical_formula_weight         162
_chemical_name_common            'potassium metaarsenate, alpha'
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.22953(20)
_cell_length_b                   4.694110(68)
_cell_length_c                   6.064530(94)
_cell_measurement_temperature    743
_cell_volume                     376.613(10)
_computing_cell_refinement       'Topas Academic (Coelho Software, 2007)'
_computing_data_collection       'XPert Datacollector'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_structure_refinement  'Topas Academic (Coelho Software, 2007)'
_computing_structure_solution    'by isomorphous structure method'
_diffrn_ambient_temperature      743
_diffrn_detector                 semiconductor
_diffrn_detector_type            'Panalytical XCelerator'
_diffrn_measurement_device_type  'Panalytical XPert Pro with HTK-1200N'
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              Panalytical
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        4191
_pd_meas_scan_method             cont
_pd_proc_ls_background_function  'Chebyshev polynomial of order 6'
_pd_proc_ls_pref_orient_corr     ' March-Dollase in [100] direction'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.0167
_pd_proc_ls_prof_wR_factor       0.0280
_pd_spec_mounting                ' Circular Marcor sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              16
_pd_spec_size_equat              16
_pd_spec_size_thick              0.8
_refine_ls_goodness_of_fit_all   5.298
_refine_ls_R_factor_all          0.0509
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg500733w_si_001.cif
_cod_data_source_block           alpha_kaso3
_cod_depositor_comments
'Adding full bibliography for 4511752--4511758.cif.'
_cod_original_cell_volume        376.6126(99)
_cod_original_formula_sum        'As1 K1 O3'
_cod_database_code               4511752
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As As Uiso 0.4220(2) 0.8232(7) 0.7001(5) 1.000 0.0127
O1 O Uiso 0.3508(4) 0.7219(19) 0.9008(10) 1.000 0.0127
O2 O Uiso 0.3895(5) 0.820(2) 0.4469(9) 1.000 0.0127
O3 O Uiso 0.5348(4) 0.6413(17) 0.7106(15) 1.000 0.0127
K K Uiso 0.3597(3) 0.2940(12) 0.2266(11) 1.000 0.0127
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As 0.0499 2.0058 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As O2 124.6(4) . yes
O1 As O3 109.4(4) . yes
O1 As O3 102.5(4) 4_656 yes
O2 As O3 105.4(4) . yes
O2 As O3 114.1(5) 4_656 yes
O3 As O3 97.7(3) 4_656 yes
As O3 As 138.1(5) 4_646 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As O1 1.611(7) . yes
As O2 1.595(6) . yes
As O3 1.721(7) . yes
As O3 1.688(8) 4_656 yes
