#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:09:51 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718975
loop_
_publ_author_name
'Zheng, Guansong'
'Zhao, Wang'
'Wu, Xiaoyu'
'Wang, Hongshan'
'Du, Yinxia'
'Lu, Juanjuan'
'Zhou, Xiao-Dong'
'Li, Junjie'
_publ_section_title
;
 A wide band gap selenohalide
 Cs₉Si₈Se₂₀Cl with unprecedented
 [CsSe₇Cl] 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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.0000P)²+4.1164P] where P=(Fo²+2Fc²)/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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs01 Cs 0.30195(5) 0.06651(5) 0.36481(4) 0.04571(17) Uani 1.000000 1 . . .
Cs02 Cs 0.0 0.0 1.0 0.0514(3) Uani 1.000000 6 S T P
Cs03 Cs 0.3333333333333333 -0.3333333333333333 0.92077(7) 0.0587(3) Uani
1.000000 3 S T P
Se04 Se 0.46353(7) 0.12759(7) 0.62965(5) 0.03214(19) Uani 1.000000 1 . . .
Se05 Se 0.46677(8) 0.34406(8) 0.85245(5) 0.03444(19) Uani 1.000000 1 . . .
Se06 Se 0.6666666666666666 0.3333333333333333 0.41882(9) 0.0395(3) Uani 1.000000
3 S T P
Se07 Se 0.25886(8) -0.04713(8) 0.84668(6) 0.0473(2) Uani 1.000000 1 . . .
Cl08 Cl 0.0 0.0 0.5 0.0446(11) Uani 1.000000 6 S T P
Si09 Si 0.6666666666666666 0.3333333333333333 0.5753(2) 0.0277(7) Uani 1.000000
3 S T P
Si0A Si 0.4599(2) 0.1369(2) 0.79626(15) 0.0325(5) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cs -0.32720 2.13113 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.08275 0.07119 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se04 Cs01 Cs01 117.981(17) 5_556 6_556 ?
Se04 Cs01 Cs01 106.525(14) 6_556 3 ?
Se04 Cs01 Cs01 52.899(12) 6_556 6_556 ?
Se04 Cs01 Cs01 123.877(19) 4_656 6_556 ?
Se04 Cs01 Cs01 52.317(15) 5_556 3 ?
Se04 Cs01 Cs01 49.363(15) . 6_556 ?
Se04 Cs01 Cs01 110.779(12) . 3 ?
Se04 Cs01 Cs01 111.012(18) 4_656 3 ?
Se05 Cs01 Cs01 178.334(17) 5_556 6_556 ?
Se05 Cs01 Cs01 88.641(15) 5_556 3 ?
Se05 Cs01 Se04 61.787(17) 5_556 5_556 ?
Se05 Cs01 Se04 57.584(16) 5_556 4_656 ?
Se05 Cs01 Se04 132.121(19) 5_556 . ?
Se05 Cs01 Se04 126.67(2) 5_556 6_556 ?
Se06 Cs01 Cs01 167.48(2) . 3 ?
Se06 Cs01 Cs01 78.65(2) . 6_556 ?
Se06 Cs01 Se04 129.134(18) . 5_556 ?
Se06 Cs01 Se04 70.815(13) . 6_556 ?
Se06 Cs01 Se04 57.63(2) . . ?
Se06 Cs01 Se04 72.035(13) . 4_656 ?
Se06 Cs01 Se05 102.79(2) . 5_556 ?
Se07 Cs01 Cs01 108.150(16) 6_556 6_556 ?
Se07 Cs01 Cs01 97.413(16) 6_556 3 ?
Se07 Cs01 Se04 56.613(17) 6_556 6_556 ?
Se07 Cs01 Se04 142.06(2) 6_556 . ?
Se07 Cs01 Se04 119.02(2) 6_556 4_656 ?
Se07 Cs01 Se04 122.19(2) 6_556 5_556 ?
Se07 Cs01 Se05 71.085(18) 6_556 5_556 ?
Se07 Cs01 Se06 91.20(2) 6_556 . ?
Cl08 Cs01 Cs01 46.748(6) . 6_556 ?
Cl08 Cs01 Cs01 43.252(6) . 3 ?
Cl08 Cs01 Se04 82.892(14) . 5_556 ?
Cl08 Cs01 Se04 130.023(17) . 4_656 ?
Cl08 Cs01 Se04 79.172(14) . . ?
Cl08 Cs01 Se04 78.103(14) . 6_556 ?
Cl08 Cs01 Se05 131.886(18) . 5_556 ?
Cl08 Cs01 Se06 125.19(2) . . ?
Cl08 Cs01 Se07 107.904(19) . 6_556 ?
Si0A Cs01 Cs01 146.39(3) 5_556 6_556 ?
Si0A Cs01 Cs01 59.21(3) 5_556 3 ?
Si0A Cs01 Se04 33.07(3) 5_556 5_556 ?
Si0A Cs01 Se04 143.61(3) 5_556 6_556 ?
Si0A Cs01 Se04 125.63(3) 5_556 . ?
Si0A Cs01 Se04 63.99(3) 5_556 4_656 ?
Si0A Cs01 Se05 32.75(3) 5_556 5_556 ?
Si0A Cs01 Se06 130.12(3) 5_556 . ?
Si0A Cs01 Se07 90.29(3) 5_556 6_556 ?
Si0A Cs01 Cl08 101.41(3) 5_556 . ?
Se07 Cs02 Se07 180.0 5_557 2 ?
Se07 Cs02 Se07 89.755(19) 5_557 . ?
Se07 Cs02 Se07 90.245(18) 5_557 6_557 ?
Se07 Cs02 Se07 180.0 3 6_557 ?
Se07 Cs02 Se07 89.755(18) 2 6_557 ?
Se07 Cs02 Se07 89.755(18) 4_557 2 ?
Se07 Cs02 Se07 90.245(19) 3 2 ?
Se07 Cs02 Se07 180.0 4_557 . ?
Se07 Cs02 Se07 90.245(19) 2 . ?
Se07 Cs02 Se07 89.755(18) 5_557 3 ?
Se07 Cs02 Se07 90.245(19) 4_557 6_557 ?
Se07 Cs02 Se07 89.755(19) 4_557 3 ?
Se07 Cs02 Se07 89.755(19) . 6_557 ?
Se07 Cs02 Se07 90.245(18) 3 . ?
Se07 Cs02 Se07 90.245(19) 5_557 4_557 ?
Se05 Cs03 Se05 59.11(2) 5_557 4_657 ?
Se05 Cs03 Se05 59.11(2) 6_547 4_657 ?
Se05 Cs03 Se05 59.11(2) 6_547 5_557 ?
Se07 Cs03 Se05 72.613(18) 2_545 6_547 ?
Se07 Cs03 Se05 72.613(18) . 5_557 ?
Se07 Cs03 Se05 112.55(2) 2_545 4_657 ?
Se07 Cs03 Se05 127.62(2) . 4_657 ?
Se07 Cs03 Se05 72.613(18) 3_655 4_657 ?
Se07 Cs03 Se05 112.55(2) . 6_547 ?
Se07 Cs03 Se05 127.62(2) 3_655 6_547 ?
Se07 Cs03 Se05 127.62(2) 2_545 5_557 ?
Se07 Cs03 Se05 112.55(2) 3_655 5_557 ?
Se07 Cs03 Se07 112.385(18) 2_545 3_655 ?
Se07 Cs03 Se07 112.385(17) 2_545 . ?
Se07 Cs03 Se07 112.385(17) . 3_655 ?
Si09 Se04 Cs01 88.02(2) 2_655 4_656 ?
Si09 Se04 Cs01 88.57(8) 2_655 . ?
Si09 Se04 Cs01 93.95(2) 2_655 6_556 ?
Si09 Se04 Cs01 161.27(8) 2_655 5_556 ?
Si0A Se04 Cs01 91.78(5) . 4_656 ?
Si0A Se04 Cs01 89.43(5) . 5_556 ?
Si0A Se04 Cs01 85.94(5) . 6_556 ?
Si0A Se04 Cs01 156.42(5) . . ?
Si0A Se04 Si09 108.35(10) . 2_655 ?
Cs03 Se05 Cs01 172.42(2) 5_667 6_556 ?
Si0A Se05 Cs01 96.66(6) 3_665 6_556 ?
Si0A Se05 Cs01 84.72(5) . 6_556 ?
Si0A Se05 Cs03 90.20(5) . 5_667 ?
Si0A Se05 Cs03 90.25(5) 3_665 5_667 ?
Cs01 Se06 Cs01 115.667(15) 3_665 . ?
Cs01 Se06 Cs01 115.667(15) 3_665 2_655 ?
Cs01 Se06 Cs01 115.667(15) 2_655 . ?
Si09 Se06 Cs01 102.19(2) . 2_655 ?
Si09 Se06 Cs01 102.19(2) . . ?
Si09 Se06 Cs01 102.19(2) . 3_665 ?
Cs02 Se07 Cs01 107.07(2) 5_557 5_556 ?
Cs03 Se07 Cs01 93.84(2) 2_545 5_556 ?
Cs03 Se07 Cs02 115.78(2) 2_545 5_557 ?
Si0A Se07 Cs01 105.64(6) . 5_556 ?
Si0A Se07 Cs02 121.81(6) . 5_557 ?
Si0A Se07 Cs03 108.42(6) . 2_545 ?
Cs01 Cl08 Cs01 93.496(12) 6_556 4_556 ?
Cs01 Cl08 Cs01 180.0 4_556 . ?
Cs01 Cl08 Cs01 86.504(12) 5_556 . ?
Cs01 Cl08 Cs01 86.504(12) 6_556 2 ?
Cs01 Cl08 Cs01 86.504(12) 6_556 . ?
Cs01 Cl08 Cs01 86.504(12) 5_556 3 ?
Cs01 Cl08 Cs01 180.0 6_556 3 ?
Cs01 Cl08 Cs01 180.0 5_556 2 ?
Cs01 Cl08 Cs01 93.496(12) 6_556 5_556 ?
Cs01 Cl08 Cs01 86.504(12) 4_556 2 ?
Cs01 Cl08 Cs01 93.496(12) 2 . ?
Cs01 Cl08 Cs01 93.496(12) 3 2 ?
Cs01 Cl08 Cs01 86.504(12) 4_556 3 ?
Cs01 Cl08 Cs01 93.496(12) 3 . ?
Cs01 Cl08 Cs01 93.496(12) 5_556 4_556 ?
Se04 Si09 Se04 109.79(8) . 3_665 ?
Se04 Si09 Se04 109.79(8) 2_655 3_665 ?
Se04 Si09 Se04 109.79(8) 2_655 . ?
Se06 Si09 Se04 109.15(8) . 3_665 ?
Se06 Si09 Se04 109.15(8) . . ?
Se06 Si09 Se04 109.15(8) . 2_655 ?
Se04 Si0A Cs01 60.99(5) . 6_556 ?
Se05 Si0A Cs01 157.28(7) 2_655 6_556 ?
Se05 Si0A Cs01 62.52(5) . 6_556 ?
Se05 Si0A Se04 107.54(8) 2_655 . ?
Se05 Si0A Se04 112.71(8) . . ?
Se07 Si0A Cs01 92.25(6) . 6_556 ?
Se07 Si0A Se04 108.31(9) . . ?
Se07 Si0A Se05 110.35(9) . 2_655 ?
Se07 Si0A Se05 107.38(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs01 Cs01 5.0479(9) 3 ?
Cs01 Cs01 4.7489(9) 5_556 ?
Cs01 Cs01 4.7489(9) 6_556 ?
Cs01 Cs01 5.0479(9) 2 ?
Cs01 Se04 3.9667(9) . ?
Cs01 Se04 3.9433(9) 4_656 ?
Cs01 Se04 3.7081(8) 5_556 ?
Cs01 Se04 4.0432(8) 6_556 ?
Cs01 Se05 3.7684(9) 5_556 ?
Cs01 Se06 3.5474(6) . ?
Cs01 Se07 3.5606(10) 6_556 ?
Cs01 Cl08 3.4653(5) . ?
Cs01 Si0A 4.229(2) 5_556 ?
Cs02 Se07 3.6987(8) 4_557 ?
Cs02 Se07 3.6987(8) 5_557 ?
Cs02 Se07 3.6987(8) 6_557 ?
Cs02 Se07 3.6987(8) . ?
Cs02 Se07 3.6987(8) 2 ?
Cs02 Se07 3.6987(8) 3 ?
Cs03 Se05 3.8261(11) 4_657 ?
Cs03 Se05 3.8261(11) 5_557 ?
Cs03 Se05 3.8261(11) 6_547 ?
Cs03 Se07 3.6456(9) 3_655 ?
Cs03 Se07 3.6456(9) 2_545 ?
Cs03 Se07 3.6456(9) . ?
Se04 Si09 2.2953(13) 2_655 ?
Se04 Si0A 2.314(2) . ?
Se05 Si0A 2.295(2) 3_665 ?
Se05 Si0A 2.298(2) . ?
Se06 Si09 2.171(4) . ?
Se07 Si0A 2.164(2) . ?
