K<sub>0.72</sub>Na<sub>1.71</sub>Ca<sub>5.79</sub>Si<sub>6</sub>O<sub>19</sub> - the first oligosilicate based on [Si<sub>6</sub>O<sub>19</sub>]-hexamers and its stability compared to cyclosilicates.
Kahlenberg, Volker; Krüger, Hannes; Garber, Sonja; Krüger, Biljana; Libowitzky, Eugen; Kröll, Stefanie; Hofer, Thomas S.; Gallmetzer, Josef M.; Purtscher, Felix R. S.; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 474–487; doi:10.1107/S2052520624007352

data_2312594
_publ_section_title
;
 K<sub>0.72</sub>Na<sub>1.71</sub>Ca<sub>5.79</sub>Si<sub>6</sub>O<sub>19</sub>
 - the first oligosilicate based on
 [Si<sub>6</sub>O<sub>19</sub>]-hexamers and its stability compared to
 cyclosilicates.
;
_journal_coeditor_code           DK5130
_journal_issue                   5
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              474
_journal_page_last               487
_journal_paper_doi               10.1107/S2052520624007352
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'Ca5.79 K0.72 Na1.71 O19 Si6'
_chemical_formula_weight         771.93
_space_group_IT_number           91
_space_group_name_Hall           'P 4w 2c'
_space_group_name_H-M_alt        'P 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      91
_symmetry_space_group_name_H-M   'P 41 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-10-07T07:29:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3659(2)
_cell_length_b                   7.3659(2)
_cell_length_c                   32.2318(18)
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.343
_cell_measurement_theta_min      4.168
_cell_volume                     1748.78(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3575
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328009
_diffrn_orient_matrix_UB_12      0.0872669
_diffrn_orient_matrix_UB_13      0.0055387
_diffrn_orient_matrix_UB_21      0.0905033
_diffrn_orient_matrix_UB_22      -0.0308439
_diffrn_orient_matrix_UB_23      -0.0026304
_diffrn_orient_matrix_UB_31      -0.0026533
_diffrn_orient_matrix_UB_32      0.026647
_diffrn_orient_matrix_UB_33      -0.0211281
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            27647
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.84
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic fragment'
_exptl_crystal_F_000             1537
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_coef       0.00097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+2.3319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1690
_reflns_number_total             1788
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dk5130.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312594.cif.'
_cod_database_code               2312594