Monoclinic structure and nonstoichiometry of `KAlSiO~4~-<i>O1</i>'
Kremenović, Aleksandar; Lazic, Biljana; Krüger, Hannes; Tribus, Martina; Vulić, Predrag; Acta Crystallographica Section C 69 (2013) 334–336; doi:10.1107/S0108270113006069

data_2018922
_publ_section_title
;
 Monoclinic structure and nonstoichiometry of `KAlSiO~4~-<i>O1</i>'
;
_journal_coeditor_code           QS3022
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              334
_journal_page_last               336
_journal_paper_doi               10.1107/S0108270113006069
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K Al Si O4'
_chemical_formula_sum            'Al K O4 Si'
_chemical_formula_weight         158.2
_chemical_name_systematic
;
Potassium aluminium silicate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.6553(2)
_cell_length_b                   9.05650(10)
_cell_length_c                   8.55680(10)
_cell_measurement_reflns_used    31861
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.51
_cell_measurement_theta_min      2.38
_cell_volume                     1213.20(2)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35192
_diffrn_reflns_theta_full        47.51
_diffrn_reflns_theta_max         47.51
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.7
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.5969
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.82
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983), with 8056 Friedel pairs'
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_constraints    1
_refine_ls_number_parameters     389
_refine_ls_number_reflns         20167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0168
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.000625F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                18282
_reflns_number_total             20167
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qs3022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Al1 K1 O4 Si1'
_cod_database_code               2018922
_cod_database_fobs_code          2018922