K~9~Y~3~[Si~12~O~32~]F~2~
Kahlenberg, Volker; Manninger, Tanja; Acta Crystallographica Section E 70 (2014) i11–; doi:10.1107/S1600536814001470

data_2239072
_publ_section_title
;
 K~9~Y~3~[Si~12~O~32~]F~2~
;
_journal_coeditor_code           WM2792
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i11
_journal_paper_doi               10.1107/S1600536814001470
_journal_volume                  70
_journal_year                    2014
_chemical_formula_structural     'K9 Y3 [Si12 O32] F2'
_chemical_formula_sum            'F2 K9 O32 Si12 Y3'
_chemical_formula_weight         1505.71
_chemical_name_systematic
;
Nonapotassium triyttrium dodecasilicate
difluoride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.846(3)
_cell_angle_beta                 89.747(4)
_cell_angle_gamma                80.524(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8187(3)
_cell_length_b                   11.3345(4)
_cell_length_c                   11.3727(5)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3225
_cell_measurement_theta_min      3.0132
_cell_volume                     866.35(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2011)'
_computing_publication_material
'publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10508
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    6.604
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.953
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.2439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2231
_reflns_number_total             2842
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2792sup1.cf
_cod_data_source_block           I
_cod_database_code               2239072
_cod_database_fobs_code          2239072