Reticular chemistry-aided effective design of new second-order nonlinear optical selenites.
Li, Qian; Zheng, Yi; Wu, Hongping; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Yu, Hongwei; Materials horizons 11 (2024) 6435–6442; doi:10.1039/d4mh01043d

data_1572690
_publ_section_title
;
 Reticular chemistry-aided effective design of new second-order nonlinear
 optical selenites.
;
_journal_issue                   24
_journal_name_full               'Materials horizons'
_journal_page_first              6435
_journal_page_last               6442
_journal_paper_doi               10.1039/d4mh01043d
_journal_volume                  11
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Al3 O21 Se8, Cs'
_chemical_formula_sum            'Al3 Cs O21 Se8'
_chemical_formula_weight         1181.515
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_Int_Tables_number      190
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.4188(6)
_cell_length_b                   10.4188(6)
_cell_length_c                   10.3323(8)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.257
_cell_volume                     971.32(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7281
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.26
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.137
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0637 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.7307.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.040
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068.414
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.6796
_refine_diff_density_min         -0.6316
_refine_diff_density_rms         0.1581
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.024(13)
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             9.0229
_refine_ls_goodness_of_fit_ref   1.0526
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_reflns         793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0526
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+1.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                755
_reflns_number_total             793
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4mh01043d2.cif
_cod_data_source_block           CsAl3(SeO3)2(Se2O5)3
_cod_depositor_comments          'Adding full bibliography for 1572690.cif.'
_cod_original_sg_symbol_Hall     ' P -6c -2c'
_cod_database_code               1572690
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'