KGaAs~2~O~7~
Lin, K.-J.; Lii, K.-H.; Acta Crystallographica Section C 52 (1996) 2387–2389; doi:10.1107/S0108270196005112

data_2005529
_publ_contact_author
;
Kuan-Jiuh Lin, and Kwang-Hwa Lii
Institute of Chemistry, Academia Sinica, Taipei, Taiwan, R.O.C.
;
_publ_section_title
;
 KGaAs~2~O~7~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2387
_journal_page_last               2389
_journal_paper_doi               10.1107/S0108270196005112
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'K Ga As2 O7'
_chemical_formula_sum            'As2 Ga K O7'
_chemical_formula_weight         370.65
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.45(1)
_cell_angle_beta                 103.86(1)
_cell_angle_gamma                103.87(1)
_cell_formula_units_Z            2
_cell_length_a                   6.271(1)
_cell_length_b                   6.376(1)
_cell_length_c                   8.169(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.20
_cell_measurement_theta_min      10.30
_cell_volume                     302.84(8)
_computing_cell_refinement       NRCVAX
_computing_data_collection
' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2068
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.03
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.065
_exptl_crystal_description       chunk
_exptl_crystal_F_000             344.
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.73
_refine_diff_density_min         -1.13
_refine_ls_extinction_coef       259E2(7)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1571
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1571
_reflns_number_total             1752
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            kh1086.cif
_cod_data_source_block           KH1086
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'K Ga As2 O7'
_cod_database_code               2005529