A UV non-hydrogen pure selenite nonlinear optical material for achieving balanced properties through framework-optimized structural transformation.
Li, Peng-Fei; Hu, Chun-Li; Mao, Jiang-Gao; Kong, Fang; Materials horizons 11 (2024) 1704–1709; doi:10.1039/d3mh01790g

data_1570792
_publ_section_title
;
 A UV non-hydrogen pure selenite nonlinear optical material for achieving
 balanced properties through framework-optimized structural
 transformation.
;
_journal_issue                   7
_journal_name_full               'Materials horizons'
_journal_page_first              1704
_journal_page_last               1709
_journal_paper_doi               10.1039/d3mh01790g
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'Lu Na O6 Se2'
_chemical_formula_sum            'Lu Na O6 Se2'
_chemical_formula_weight         451.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7180(5)
_cell_length_b                   8.3994(3)
_cell_length_c                   5.3750(2)
_cell_measurement_reflns_used    4807
_cell_measurement_temperature    281.7(2)
_cell_measurement_theta_max      30.4310
_cell_measurement_theta_min      2.8800
_cell_volume                     574.18(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      281.7(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -18.00  15.00   0.50    0.30    --   -5.06 -99.00 150.00   66
  2  \w    -18.00  28.00   0.50    0.30    --   -5.06 -99.00   0.00   92
  3  \w     -6.00  20.00   0.50    0.30    --   -5.06 -99.00 -60.00   52
  4  \w    -80.00 -10.00   0.50    0.30    --   -5.06 -19.00  60.00  140
  5  \w     -8.00  18.00   0.50    0.30    --    6.70  38.00 -60.00   52
  6  \w     30.00  73.00   0.50    0.30    --    6.70  38.00 -60.00   86
  7  \w    -20.00  65.00   0.50    0.30    --   -5.06  77.00-180.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0520910000
_diffrn_orient_matrix_UB_12      -0.0282436000
_diffrn_orient_matrix_UB_13      0.0164667000
_diffrn_orient_matrix_UB_21      0.0133886000
_diffrn_orient_matrix_UB_22      0.0279730000
_diffrn_orient_matrix_UB_23      -0.1203930000
_diffrn_orient_matrix_UB_31      0.0146961000
_diffrn_orient_matrix_UB_32      0.0745140000
_diffrn_orient_matrix_UB_33      0.0515262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    29.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.227
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                1387
_reflns_number_total             1464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh01790g2.cif
_cod_data_source_block           NaLu(SeO3)2
_cod_depositor_comments          'Adding full bibliography for 1570792.cif.'
_cod_database_code               1570792
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'O Lu Se O'
_shelx_estimated_absorpt_t_max   0.316
_shelx_estimated_absorpt_t_min   0.124
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.86(2)
 0.14(2)
;
_shelx_res_checksum              15642
_shelx_hkl_checksum              37549
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.296
_oxdiff_exptl_absorpt_empirical_full_min 0.646