Deep-ultraviolet transparent alkali metal‒rare earth metal sulfate NaY(SO4)2·H2O as a nonlinear optical crystal: synthesis and characterization
Wu, Chao; Lin, Lin; Wu, Tianhui; Huang, Zhipeng; Zhang, Chi; CrystEngComm 23 (2021) 2945–2951; doi:10.1039/D1CE00226K

data_7242481
_publ_section_title
;
 Deep-ultraviolet transparent alkali metal--rare earth metal sulfate
 NaY(SO4)2&#x00B7;H2O as a nonlinear optical crystal: synthesis and
 characterization
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2945
_journal_page_last               2951
_journal_paper_doi               10.1039/D1CE00226K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'H6 Na3 O27 S6 Y3'
_chemical_formula_weight         966.11
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-13 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.8191(3)
_cell_length_b                   6.8191(3)
_cell_length_c                   12.7035(11)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1252
_cell_measurement_theta_min      3.4500
_cell_volume                     511.57(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5660
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         3.450
_exptl_absorpt_coefficient_mu    9.250
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.136
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0157
_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^)+(0.0145P)^2^+0.1933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0389
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                720
_reflns_number_total             746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00226k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7242481.cif.'
_cod_original_cell_volume        511.57(6)
_cod_database_code               7242481
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.4703
_shelx_estimated_absorpt_t_max   0.7455
_shelx_res_checksum              54730
_shelx_hkl_checksum              24935