Approach for quality deep-ultraviolet nonlinear optical crystals <i>via</i> a substitution strategy of channel species in zeolite.
Liu, Mingfeng; Mi, Jin-Xiao; Zhang, Yinggan; Wang, Shuaihua; Wu, Shaofan; Huang, Ya-Xi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17151–17156; doi:10.1039/d4dt02629b

data_7717253
_publ_section_title
;
 Approach for quality deep-ultraviolet nonlinear optical crystals
 <i>via</i> a substitution strategy of channel species in zeolite.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17151
_journal_page_last               17156
_journal_paper_doi               10.1039/d4dt02629b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'Cs2 F6 Li3 Na3 O24 P6 Si Zn6'
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_space_group_crystal_system      hexagonal
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_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-13 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.4677(2)
_cell_length_b                   12.4677(2)
_cell_length_c                   4.98710(10)
_cell_measurement_reflns_used    3772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2920
_cell_measurement_theta_min      1.9000
_cell_volume                     671.35(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6161
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.343
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    8.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.611
_exptl_crystal_description       column
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 391 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(18)
_refine_ls_extinction_coef       0.0054(8)
_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   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1077
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0190P)^2^+3.6542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                1017
_reflns_number_total             1077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02629b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7717253.cif.'
_cod_original_cell_volume        671.35(3)
_cod_database_code               7717253
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8663
_shelx_hkl_checksum              40348