Zinc selenide stabilized in a quadrilateral network characterized with optical emissions
Wang, Kuan-Lin; Lin, Cai-Fei; Cheng, Chin; Huang, Tzu-Chi; Lin, Bi-Hsuan; Xie, Yu-Lin; Wang, Bo-Yuan; Kung, Jennifer; Lin, Kuang-I; Hsu, Kuei-Fang; CrystEngComm 27 (2025) 2483–2489; doi:10.1039/D4CE01251H

data_7250096
_publ_section_title
;
 Zinc selenide stabilized in a quadrilateral network characterized with
 optical emissions
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2483
_journal_page_last               2489
_journal_paper_doi               10.1039/D4CE01251H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'K Mg0.23 Se2 Zn1.28'
_chemical_formula_weight         286.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.2510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4620(2)
_cell_length_b                   5.96870(10)
_cell_length_c                   11.3465(2)
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.95
_cell_volume                     467.724(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10088
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         3.413
_exptl_absorpt_coefficient_mu    22.919
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3788
_exptl_absorpt_correction_type   numerical
_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            transparent-yellow
_exptl_crystal_density_diffrn    4.065
_exptl_crystal_description       plate
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0116
_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^)+(0.0102P)^2^+0.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0245
_refine_ls_wR_factor_ref         0.0254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1069
_reflns_number_total             1155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01251h2.cif
_cod_data_source_block           KMgZnSe_0m
_cod_depositor_comments
'Adding full bibliography for 7250095--7250096.cif.'
_cod_original_cell_volume        467.723(17)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7250096
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54226