A wide band gap selenohalide Cs<sub>9</sub>Si<sub>8</sub>Se<sub>20</sub>Cl with unprecedented [CsSe<sub>7</sub>Cl] mixed anionic units.
Zheng, Guansong; Zhao, Wang; Wu, Xiaoyu; Wang, Hongshan; Du, Yinxia; Lu, Juanjuan; Zhou, Xiao-Dong; Li, Junjie; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11601–11606; doi:10.1039/d5dt01021g

data_7718975
_publ_section_title
;
 A wide band gap selenohalide
 Cs<sub>9</sub>Si<sub>8</sub>Se<sub>20</sub>Cl with unprecedented
 [CsSe<sub>7</sub>Cl] mixed anionic units.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11601
_journal_page_last               11606
_journal_paper_doi               10.1039/d5dt01021g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cl Cs9 Se20 Si8'
_chemical_formula_sum            'Cl Cs9 Se20 Si8'
_chemical_formula_weight         3035.472
_chemical_name_systematic        ClCs9Se20Si8
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_Int_Tables_number      147
_atom_sites_solution_primary     dual
_audit_block_doi                 10.25505/fiz.icsd.cc2n3p9s
_audit_creation_date             2025-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.6055(5)
_cell_length_b                   10.6055(5)
_cell_length_c                   13.8678(9)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.479
_cell_measurement_theta_min      2.660
_cell_volume                     1350.83(13)
_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      296.15
_diffrn_measured_fraction_theta_full 0.9641
_diffrn_measured_fraction_theta_max 0.8454
_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  0.0618
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.9641
_diffrn_reflns_Laue_measured_fraction_max 0.8454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6972
_diffrn_reflns_point_group_measured_fraction_full 0.9641
_diffrn_reflns_point_group_measured_fraction_max 0.8454
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.22
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.705
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.6865.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.731
_exptl_crystal_description       block
_exptl_crystal_F_000             1302.867
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.2346
_refine_diff_density_min         -1.2459
_refine_diff_density_rms         0.2975
_refine_ls_d_res_high            0.7778
_refine_ls_d_res_low             9.1846
_refine_ls_goodness_of_fit_ref   1.0025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0025
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.1164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                1261
_reflns_number_total             1711
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01021g2.cif
_cod_data_source_block           zgs1225666
_cod_depositor_comments          'Adding full bibliography for 7718975.cif.'
_cod_database_code               7718975
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'