#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:10:11 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305380 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720335.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_7720335
loop_
_publ_author_name
'Cheng, Bingliang'
'Ma, Wenjuan'
'Hu, Cong'
'Lv, Yuhan'
'Li, Zongxiao'
'Zhao, Jianchao'
'Bo, Tao'
'Lin, Wenwen'
_publ_section_title
;
 Realization of the transition from an indirect band gap to a direct band
 gap through halogen regulation in the Cs-Ag-X system.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4402
_journal_page_last               4405
_journal_paper_doi               10.1039/d6dt00040a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '0.13(Ag8 Br16 Cs16 I8)'
_chemical_formula_sum            'Ag Br2 Cs2 I'
_chemical_formula_weight         660.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-01-03 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0800(16)
_cell_length_b                   4.8981(8)
_cell_length_c                   19.635(3)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.90
_cell_volume                     969.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_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  0.0192
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8177
_diffrn_reflns_theta_full        27.5964
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.815
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4854
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.6510.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.5245
_exptl_crystal_description       block
_exptl_crystal_F_000             1111.5084
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.8877
_refine_diff_density_min         -0.9079
_refine_diff_density_rms         0.1264
_refine_ls_d_res_high            0.7671
_refine_ls_d_res_low             9.8173
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0708
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0173
_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)+(0.0092P)²+4.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                1208
_reflns_number_total             1257
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6dt00040a2.cif
_cod_data_source_block           666
_cod_depositor_comments
'Adding full bibliography for 7720334--7720335.cif.'
_cod_database_code               7720335
_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 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2
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
Cs2 Cs 0.91558(4) 0.75 0.709824(18) 0.03634(10) Uani 1.000000 2 S T P
Cs1 Cs 0.76893(4) 0.75 0.453185(17) 0.03940(10) Uani 1.000000 2 S T P
I1 I 0.50869(4) -0.25 0.599454(19) 0.03738(10) Uani 1.000000 2 S T P
Ag1 Ag 0.63248(5) 0.25 0.63455(2) 0.04305(12) Uani 1.000000 2 S T P
Br1 Br 0.87475(6) 0.25 0.57306(3) 0.03749(14) Uani 1.000000 2 S T P
Br2 Br 0.68040(6) 0.25 0.77078(3) 0.03712(13) Uani 1.000000 2 S T P
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
Cs -0.25336 2.18958 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520007133
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Ag1 I1 Ag1 119.60(2) . 1_545 ?
I1 Ag1 I1 119.60(2) . 1_565 ?
Br1 Ag1 I1 106.676(14) . 1_565 ?
Br1 Ag1 I1 106.676(14) . . ?
Br2 Ag1 I1 108.517(14) . 1_565 ?
Br2 Ag1 I1 108.517(14) . . ?
Br2 Ag1 Br1 106.07(2) . . ?
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
I1 Ag1 2.8337(5) 1_545 ?
I1 Ag1 2.8337(5) . ?
Ag1 Br1 2.7242(8) . ?
Ag1 Br2 2.7180(8) . ?
