New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite.
Zubkova, Natalia V.; Chukanov, Nikita V.; Varlamov, Dmitry A.; Vigasina, Marina F.; Pekov, Igor V.; Ksenofontov, Dmitry A.; Pushcharovsky, Dmitry Yu; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623004638

data_2312144
_publ_section_title
;
 New data on the crystal chemistry of the natural two-layer
 aluminosilicates latiumite and tuscanite.
;
_journal_issue                   4
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623004638
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum
'C0.14 H4.04 Al4.2 Ca4.94 K0.9 Mg0.08 Na0.45 O31.4 P0.33 S1.53 Si5.8 Sr0.09'
_chemical_formula_weight         1097.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.032(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.9846(9)
_cell_length_b                   5.09694(15)
_cell_length_c                   10.8504(4)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5200
_cell_measurement_theta_min      3.8020
_cell_volume                     1268.26(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10218
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92868
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.873
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1093
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.1441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2587
_reflns_number_total             3131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5120sup1.cif
_cod_data_source_block           tuscanite
_cod_original_formula_sum
'Al4.20 Ca4.94 Si5.80 Sr0.09 K0.90 Mg0.08 Na0.45 O31.40 P0.33 S1.53 C0.14 H4.04'
_cod_database_code               2312144
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              96980
_shelx_hkl_checksum              70991
_cod_database_fobs_code 2312144