Potassium β''-aluminogallate
Edström, Kristina; Acta Crystallographica Section C 55 (1999) 1384–1388; doi:10.1107/S0108270199007799

data_2008873
_publ_section_title
;
 Potassium \b''-aluminogallate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1384
_journal_page_last               1388
_journal_paper_doi               10.1107/S0108270199007799
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'K1.67 Mg0.67 Al8.58 Ga1.75 O17 '
_chemical_formula_sum            'Al8.58 Ga1.75 K1.67 Mg0.67 O17'
_chemical_formula_weight         699.39
_chemical_name_common            'K^+^ /b"-aluminogallate'
_chemical_name_systematic        ?
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   5.6665(2)
_cell_length_b                   5.6665(2)
_cell_length_c                   34.2196(17)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     951.56(7)
_computing_data_reduction        'STOEDATR (Lundgren, 1982)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'DISTAN (Lundgren, 1982)'
_computing_structure_refinement  'DUPALS (Lundgren, 1982)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Stoe
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    1267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            3571
_diffrn_reflns_reduction_process 'Lehman & Larsen (1974) algoritm'
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  180
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  .769
_exptl_absorpt_correction_T_min  .670
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(explicit crystal size and shape)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.6972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Triangular
_exptl_crystal_F_000             1023.6
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.19
_refine_ls_extinction_coef       161300.00000
_refine_ls_extinction_method     'Becker & Coppens (1974), isotropic (type 1)'
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         3375
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .018
_refine_ls_shift/su_max          .100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.02F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                3375
_reflns_number_total             3571
_reflns_observed_criterion       I~net~>2\s(I~net~)
_cod_data_source_file            br1232.cif
_cod_data_source_block           BR1232
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (108 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 16 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (108
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.02F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.02F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K1.67 Mg0.67 Al8.58 Ga1.75 O17 '
_cod_database_code               2008873