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_2312143
_publ_section_title
;
 New data on the crystal chemistry of the natural two-layer
 aluminosilicates latiumite and tuscanite.
;
_journal_coeditor_code           DK5120SUP1
_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
'C0.1 H1.92 Al2.14 Ca2.48 K0.49 Mg0.04 Na0.21 O15.62 P0.2 S0.7 Si2.86 Sr0.06'
_chemical_formula_weight         549.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.010(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0206(3)
_cell_length_b                   5.09502(10)
_cell_length_c                   10.8527(3)
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7760
_cell_measurement_theta_min      3.0010
_cell_volume                     635.60(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.994
_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  0.0155
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5280
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83944
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_description       irregular
_exptl_crystal_F_000             547
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.529
_exptl_crystal_size_min          0.387
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       0.064(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   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.1524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                3067
_reflns_number_total             3100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5120sup1.cif
_cod_data_source_block           latiumite
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum
'Al2.14 Ca2.48 K0.49 S0.70 Si2.86 Sr0.06 Mg0.04 Na0.21 O15.62 P0.20 C0.10 H1.92'
_cod_database_code               2312143
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20218
_shelx_hkl_checksum              706
_cod_database_fobs_code 2312143