Complex Polymorphism and Polytypism of Potassium Metaarsenate, KAsO3
Stöger, Berthold; Dušek, Michal; Crystal Growth & Design 14 (2014) 4640–; doi:10.1021/cg500733w

data_4511756
_publ_section_title
;
 Complex Polymorphism and Polytypism of Potassium Metaarsenate, KAsO3
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; 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
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)'
_symmetry_space_group_name_H-M   'B -1'
_cell_angle_alpha                105.74(3)
_cell_angle_beta                 90.00(4)
_cell_angle_gamma                103.69(4)
_cell_formula_units_Z            12
_cell_length_a                   9.192(4)
_cell_length_b                   10.285(4)
_cell_length_c                   11.992(3)
_cell_measurement_temperature    573
_cell_volume                     1057.7(7)
_computing_cell_refinement       'Crysalis Pro (Oxford Diffraction, 2008)'
_computing_data_collection       'Crysalis Pro (Oxford Diffraction, 2008)'
_computing_data_reduction        'Crysalis Red (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek, et al., 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      573
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_sigmaI/netI    0.1577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5605
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    10.628
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.0513
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.20
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.31
_refine_ls_goodness_of_fit_ref   2.01
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.0304
_refine_ls_shift/su_mean         0.0041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                800
_reflns_number_total             2348
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg500733w_si_001.cif
_cod_data_source_block           beta_kaso3_573K
_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.

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -B1
_cod_original_sg_symbol_H-M      B-1
_cod_original_formula_sum        'As1 K1 O3'
_cod_database_code               4511756