Non-centrosymmetric structures designed rationally <i>via</i> a "dimensionality addition" strategy toward the promising nonlinear optical family [A-X][In-Se] (A = K/Ba and Rb/Ba; X = Cl and Br).
Pei, Shao-Min; Wu, Fan; Zhang, Ming-Shu; Chen, Wen-Fa; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong; Materials horizons 12 (2025) 5204–5210; doi:10.1039/d5mh00011d

data_1574430
_publ_section_title
;
 Non-centrosymmetric structures designed rationally <i>via</i> a
 "dimensionality addition" strategy toward the promising nonlinear optical
 family [A-X][In-Se] (A = K/Ba and Rb/Ba; X = Cl and Br).
;
_journal_issue                   14
_journal_name_full               'Materials horizons'
_journal_page_first              5204
_journal_page_last               5210
_journal_paper_doi               10.1039/d5mh00011d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'Cl5 In22 K13 Ba Se38'
_chemical_formula_sum            'Ba Cl5 In22 K13 Se38'
_chemical_formula_weight         6349.41
_chemical_melting_point          ?
_chemical_name_common            K13BaCl5In22Se38
_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'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.552(5)
_cell_length_b                   11.5176(3)
_cell_length_c                   20.3164(19)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1050
_cell_measurement_theta_min      1.5970
_cell_volume                     4890.6(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    20.313
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.312
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5516
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.836
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.310
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0864P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6964
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh00011d2.cif
_cod_data_source_block           K13BaCl5In22Se38
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574428--1574433.cif.
;
_cod_original_cell_volume        4890.7(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1574430
_oxdiff_exptl_absorpt_empirical_full_min 0.333
_oxdiff_exptl_absorpt_empirical_full_max 2.900
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-2
_shelx_res_checksum              46229