Superstructure of Mullite-type KAl9O14
Lazic, Biljana; Krüger, Hannes; Kaindl, Reinhard; Perfler, Lukas; Kremenović, Aleksandar; Cvetković, Vladica; Withers, Ray L.; Chemistry of Materials 25 (2013) 496–; doi:10.1021/cm3038476

data_4001718
_publ_section_title
;
 Superstructure of Mullite-type KAl9O14
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              496
_journal_paper_doi               10.1021/cm3038476
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Al9 K O14'
_chemical_formula_weight         505.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2012-11-02
_audit_creation_method
;
 Jana2006 Version : 15/08/2012
 STOE X-RED 1.48
 enCIFer 1.4
;
_cell_angle_alpha                90
_cell_angle_beta                 110.570(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1880(8)
_cell_length_b                   7.6760(7)
_cell_length_c                   8.7944(9)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      3.63
_cell_volume                     517.50(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Atoms,DRAWxtl
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution
;
 Sir97 (Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
 Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. 
 (1997), Bari, Rome, Italy.
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_details
' 180 frames, detector distance = 120 mm, exposure 20min'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6360
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.92
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8621
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
 STOE XRED32 1.31
;
_exptl_crystal_colour            'translucent white'
_exptl_crystal_density_diffrn    3.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.94
_refine_ls_goodness_of_fit_ref   2.83
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0074
_refine_ls_shift/su_mean         0.0018
_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          0.0395
_refine_ls_wR_factor_ref         0.0400
_reflns_d_resolution_high        0.782
_reflns_d_resolution_low         8.224
_reflns_number_gt                2416
_reflns_number_total             2652
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm3038476_si_002.cif
_cod_data_source_block           KAl9O14
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               4001718