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

data_4511757
_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 K0.798 O3 Rb0.202'
_chemical_formula_weight         171.4
_chemical_name_common            'potassium metaarsenate, beta'
_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                105.375(8)
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                104.188(8)
_cell_formula_units_Z            12
_cell_length_a                   9.0742(17)
_cell_length_b                   10.2593(17)
_cell_length_c                   12.007(4)
_cell_measurement_temperature    340
_cell_volume                     1042.4(4)
_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 (Pet\<r\'i\<cek, et al., 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      340
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7175
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.2
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    13.354
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.2753
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.44
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_number_constraints    9
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.0066
_refine_ls_shift/su_mean         0.0006
_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          0.0403
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                1595
_reflns_number_total             3025
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg500733w_si_001.cif
_cod_data_source_block           beta_krbaso3_340K
_cod_depositor_comments
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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_cell_volume        1042.4(5)
_cod_original_sg_symbol_Hall     -B1
_cod_original_sg_symbol_H-M      B-1
_cod_original_formula_sum        'As1 K0.798 O3 Rb0.202'
_cod_database_code               4511757