Strong second-harmonic generation and wide temperature range switching behavior coexisting in an ultrawide-bandgap selenate.
Chi, Yang; Xin, Mei-Ling; Chemical communications (Cambridge, England) 62 (2026) 4333–4336; doi:10.1039/d5cc06860f

data_7135415
_publ_section_title
;
 Strong second-harmonic generation and wide temperature range switching
 behavior coexisting in an ultrawide-bandgap selenate.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4333
_journal_page_last               4336
_journal_paper_doi               10.1039/d5cc06860f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'H O4 Rb Se'
_chemical_formula_sum            'H O4 Rb Se'
_chemical_formula_weight         229.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2025-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-16 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   19.9401(11)
_cell_length_b                   7.6068(4)
_cell_length_c                   4.6292(2)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    388.00
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.87
_cell_volume                     684.84(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      388.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13700
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.353
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    18.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.338
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(13)
_refine_ls_extinction_coef       0.0058(11)
_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   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                1841
_reflns_number_total             2116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06860f2.cif
_cod_data_source_block           388k_c2_2_h_tidy
_cod_database_code               7135415
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 O2-H2
 1.01 with sigma of 0.02
 O1-H1
 1.02 with sigma of 0.02
 H1_$1-H1
 0.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.015 and sigma for terminal atoms of 0.03
3. Others
 Fixed Sof: H1(0.5)
;
_shelx_res_checksum              30763
_shelx_hkl_checksum              48
_olex2_submission_special_instructions 'No special instructions were received'