#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511758.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_4511758
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, gamma'
_chemical_name_systematic        ' ?'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.32460(10)
_cell_length_b                   11.4255(4)
_cell_length_c                   4.8816(3)
_cell_measurement_reflns_used    8336
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      3.5
_cell_volume                     631.63(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2012)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_structure_refinement  'JANA2006 (Petříček, et al., 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            25021
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    11.865
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.4064
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.04
_refine_ls_goodness_of_fit_ref   2.81
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.0058
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                983
_reflns_number_total             1163
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cg500733w_si_001.cif
_cod_data_source_block           gamma_kaso3_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511752--4511758.cif.
;
_cod_original_formula_sum        'As1 K1 O3'
_cod_database_code               4511758
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
As As 0.73037(3) 0.08868(3) 0.21997(7) Uani 0.00398(10) 8 1 d
K1 K 0.5 0.18932(9) 0.75 Uani 0.0065(2) 4 1 d
K2 K 0.5 0.39004(9) 0.25 Uani 0.0056(2) 4 1 d
O1 O 0.8741(2) 0.1003(2) 0.2489(5) Uani 0.0067(6) 8 1 d
O2 O 0.6389(2) 0.1946(2) 0.2891(5) Uani 0.0101(7) 8 1 d
O3 O 0.6864(2) 0.0411(2) -0.1097(5) Uani 0.0067(6) 8 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As As 0.00414(18) 0.00451(18) 0.00328(17) 0.00063(12) -0.00032(10) -0.00033(11)
K1 K 0.0061(4) 0.0068(4) 0.0065(4) 0 0.0012(3) 0
K2 K 0.0063(4) 0.0056(4) 0.0049(4) 0 0.0008(3) 0
O1 O 0.0044(10) 0.0084(11) 0.0072(10) 0.0007(9) 0.0025(8) 0.0014(9)
O2 O 0.0127(13) 0.0082(11) 0.0093(12) 0.0066(10) -0.0008(9) -0.0003(9)
O3 O 0.0067(11) 0.0093(11) 0.0042(10) 0.0019(9) -0.0035(8) -0.0020(9)
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 As O3 . . 112.47(11)
O1 As O3 . 7_555 107.83(12)
O1 As O2 . . 123.62(13)
O3 As O3 . 7_555 95.21(11)
O3 As O2 . . 103.76(12)
O3 As O2 7_555 . 110.25(12)
O1 K1 O1 2_655 4_456 61.36(8)
O1 K1 O3 2_655 1_556 97.84(8)
O1 K1 O3 2_655 3_655 155.10(8)
O1 K1 O2 2_655 . 71.77(7)
O1 K1 O2 2_655 3_656 105.96(8)
O1 K1 O3 4_456 1_556 155.10(8)
O1 K1 O3 4_456 3_655 97.84(8)
O1 K1 O2 4_456 . 105.96(8)
O1 K1 O2 4_456 3_656 71.77(7)
O3 K1 O3 1_556 3_655 105.31(8)
O3 K1 O2 1_556 . 77.36(7)
O3 K1 O2 1_556 3_656 104.21(7)
O3 K1 O2 3_655 . 104.21(7)
O3 K1 O2 3_655 3_656 77.36(7)
O2 K1 O2 . 3_656 177.49(9)
O1 K2 O1 2_654 2_655 119.26(7)
O1 K2 O1 2_654 4_455 60.54(7)
O1 K2 O1 2_654 4_456 175.52(8)
O1 K2 O1 2_654 6_455 103.01(7)
O1 K2 O1 2_654 8_655 73.01(7)
O1 K2 O2 2_654 . 78.63(7)
O1 K2 O2 2_654 3_655 105.12(8)
O1 K2 O1 2_655 4_455 175.51(8)
O1 K2 O1 2_655 4_456 60.54(7)
O1 K2 O1 2_655 6_455 102.85(7)
O1 K2 O1 2_655 8_655 73.16(7)
O1 K2 O2 2_655 . 71.44(7)
O1 K2 O2 2_655 3_655 112.47(8)
O1 K2 O1 4_455 4_456 119.26(7)
O1 K2 O1 4_455 6_455 73.16(7)
O1 K2 O1 4_455 8_655 102.85(7)
O1 K2 O2 4_455 . 112.47(8)
O1 K2 O2 4_455 3_655 71.44(7)
O1 K2 O1 4_456 6_455 73.01(7)
O1 K2 O1 4_456 8_655 103.01(7)
O1 K2 O2 4_456 . 105.12(8)
O1 K2 O2 4_456 3_655 78.63(7)
O1 K2 O1 6_455 8_655 61.40(8)
O1 K2 O2 6_455 . 173.93(8)
O1 K2 O2 6_455 3_655 114.08(8)
O1 K2 O2 8_655 . 114.08(8)
O1 K2 O2 8_655 3_655 173.93(8)
O2 K2 O2 . 3_655 70.72(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
As K1 1_554 3.6594(5)
As O1 . 1.639(3)
As O3 . 1.770(2)
As O3 7_555 1.771(3)
As O2 . 1.628(3)
K1 O1 2_655 2.795(3)
K1 O1 4_456 2.795(3)
K1 O3 1_556 2.792(3)
K1 O3 3_655 2.792(3)
K1 O2 . 2.746(3)
K1 O2 3_656 2.746(3)
K2 O1 2_654 2.834(2)
K2 O1 2_655 2.824(2)
K2 O1 4_455 2.824(2)
K2 O1 4_456 2.834(2)
K2 O1 6_455 2.793(3)
K2 O1 8_655 2.793(3)
K2 O2 . 2.738(3)
K2 O2 3_655 2.738(3)
