The crystal structure of the killer fibre erionite from Tuzköy (Cappadocia, Turkey).
Giacobbe, Carlotta; Moliterni, Anna; Di Giuseppe, Dario; Malferrari, Daniele; Wright, Jonathan P.; Mattioli, Michele; Ranieri, Simona; Giannini, Cinzia; Fornasini, Laura; Mugnaioli, Enrico; Ballirano, Paolo; Gualtieri, Alessandro F.; IUCrJ  (2023) –; doi:10.1107/S2052252523003500

data_1569195
_publ_section_title
;
 The crystal structure of the killer fibre erionite from Tuzk&#xf6;y
 (Cappadocia, Turkey).
;
_journal_coeditor_code           TI5026
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523003500
_journal_year                    2023
_chemical_formula_sum
'Al7.44 Ca2.62 K2.63 Mg0.6 Na0.13 O100.8 Si28.56'
_chemical_formula_weight         2812.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.27080(10)
_cell_length_b                   13.27080(10)
_cell_length_c                   15.09580(10)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1.17
_cell_volume                     2302.40(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'id11 nanoscope'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3257
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45831
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        11.269
_diffrn_reflns_theta_max         13.449
_diffrn_reflns_theta_min         1.479
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK, CrysAlis (Rigaku, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_description       fibre
_exptl_crystal_F_000             1399.7
_exptl_crystal_size_max          0.0200
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1357
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1322
_reflns_number_total             1357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ti5026.cif
_cod_data_source_block           I
_cod_original_cell_volume        2302.40(4)
_cod_original_formula_sum
'Al7.44 Ca2.62 K2.63 Mg0.60 Na0.13 O100.80 Si28.56'
_cod_database_code               1569195
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   1.000
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              74842
_shelx_hkl_checksum              2749