K~3~Al~2~As~1,92~P~1,08~O~12~
Boughzala, H.; Driss, A.; Jouini, T.; Acta Crystallographica Section C 53 (1997) 3–5; doi:10.1107/S0108270196009894

data_2005854
_publ_contact_author
;
 'Pr. T. Jouini'
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis, Tunisie.
;
_publ_section_title
;
 K~3~Al~2~As~1,92~P~1,08~O~12~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3
_journal_page_last               5
_journal_paper_doi               10.1107/S0108270196009894
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K3 Al2 As1.92 P1.08 O12'
_chemical_formula_structural     'K3 Al2 As1.92 P1.08 O12'
_chemical_formula_sum            'Al2 As1.92 K3 O12 P1.08'
_chemical_formula_weight         540.55
_chemical_name_systematic
;
aluminum potassium phospho-arsenate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.789(4)
_cell_length_b                   17.300(7)
_cell_length_c                   8.595(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1306.9(9)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection
'CAD4 Express (Duisenberg 1992; Macicek & Yordanov 1992).'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1107
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.24
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.190
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type
'empirique via \y scan (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_description       plate
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.980
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00014(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.318
_refine_ls_goodness_of_fit_obs   1.462
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.315
_refine_ls_restrained_S_obs      1.457
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0609
_refine_ls_wR_factor_obs         0.0537
_reflns_number_observed          768
_reflns_number_total             1107
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1164.cif
_cod_data_source_block           kalasp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~^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~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005854