#------------------------------------------------------------------------------
#$Date: 2026-05-04 15:06:37 +0200 (Mon, 04 May 2026) $
#$Revision: 305703 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720972.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_7720972
loop_
_publ_author_name
'Iqbal, Maqsood'
'Zhou, Jiazheng'
'Munawar, Aqsa'
'Lu, Juanjuan'
'Li, Junjie'
_publ_section_title
;
 Te-Se replacement induced structural transition and enhanced band gaps in
 Cd₅Se₄O₁₂Cl₂ and
 Cd₅Se₄O₁₂Br₂.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6415
_journal_page_last               6422
_journal_paper_doi               10.1039/d5dt03047a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Br2 Cd5 O12 Se4'
_chemical_formula_sum            'Br2 Cd5 O12 Se4'
_chemical_formula_weight         1229.66
_chemical_name_systematic        CdSeOBr
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2026-03-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2026.01.16 svn.rae368b03 for OlexSys, GUI svn.r7478)
;
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.066(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.248(4)
_cell_length_b                   5.3284(12)
_cell_length_c                   16.565(4)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.55
_cell_volume                     1640.5(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19229
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.192
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.5668.
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    4.979
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_preparation       n/a
_exptl_crystal_recrystallization_method n/a
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0251
_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/[σ²(Fo²)+29.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1780
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03047a2.cif
_cod_data_source_block           cdseobr
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7720972
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.289
_shelx_estimated_absorpt_t_min   0.068
_olex2_refinement_description
;
1. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
;
_olex2_exptl_crystal_mounting_method n/a
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.20701(10) 0.250000 0.01287(13) Uani 1 2 d S T P . .
Cd2 Cd 0.49704(2) 1.27037(7) 0.90876(2) 0.01449(11) Uani 1 1 d . . . . .
Cd3 Cd 0.35759(2) 0.74923(8) 0.54043(3) 0.01787(12) Uani 1 1 d . . . . .
Se1 Se 0.37702(3) 1.23301(9) 0.68995(3) 0.01240(13) Uani 1 1 d . . . . .
Se2 Se 0.39148(3) 0.25276(10) 0.40522(3) 0.01409(13) Uani 1 1 d . . . . .
Br1 Br 0.24593(6) 0.7310(2) 0.61223(7) 0.0299(3) Uani 0.574(2) 1 d . . P A 1
Br2 Br 0.24943(8) 0.4073(3) 0.50542(10) 0.0251(4) Uani 0.426(2) 1 d . . P A 2
O1 O 0.4255(2) 1.1338(8) 0.7837(2) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.4238(2) -0.0132(7) 0.4582(3) 0.0228(9) Uani 1 1 d . . . . .
O3 O 0.4159(2) 0.4584(7) 0.4879(2) 0.0180(8) Uani 1 1 d . . . . .
O4 O 0.4167(2) 1.5010(7) 0.6695(2) 0.0203(8) Uani 1 1 d . . . . .
O5 O 0.4582(2) 0.3374(8) 0.3624(3) 0.0239(9) Uani 1 1 d . . . . .
O6 O 0.4160(2) 1.0336(7) 0.6316(2) 0.0184(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cd1 O1 85.2(2) 6_565 5_666 ?
O1 Cd1 O6 75.18(13) 5_666 6_565 ?
O1 Cd1 O6 60.83(12) 5_666 5_666 ?
O1 Cd1 O6 75.18(13) 6_565 5_666 ?
O1 Cd1 O6 60.83(12) 6_565 6_565 ?
O4 Cd1 O1 105.17(14) 6_575 6_565 ?
O4 Cd1 O1 134.54(13) 6_575 5_666 ?
O4 Cd1 O1 105.17(14) 5_676 5_666 ?
O4 Cd1 O1 134.54(13) 5_676 6_565 ?
O4 Cd1 O4 98.33(19) 5_676 6_575 ?
O4 Cd1 O6 72.32(13) 5_676 5_666 ?
O4 Cd1 O6 72.32(13) 6_575 6_565 ?
O4 Cd1 O6 164.53(12) 5_676 6_565 ?
O4 Cd1 O6 164.53(12) 6_575 5_666 ?
O5 Cd1 O1 72.24(14) 2_655 5_666 ?
O5 Cd1 O1 138.27(14) . 5_666 ?
O5 Cd1 O1 72.24(14) . 6_565 ?
O5 Cd1 O1 138.27(14) 2_655 6_565 ?
O5 Cd1 O4 85.98(15) . 6_575 ?
O5 Cd1 O4 71.22(14) 2_655 6_575 ?
O5 Cd1 O4 71.23(14) . 5_676 ?
O5 Cd1 O4 85.98(15) 2_655 5_676 ?
O5 Cd1 O5 145.1(2) 2_655 . ?
O5 Cd1 O6 119.14(14) . 6_565 ?
O5 Cd1 O6 79.37(14) 2_655 6_565 ?
O5 Cd1 O6 119.14(14) 2_655 5_666 ?
O5 Cd1 O6 79.37(14) . 5_666 ?
O6 Cd1 O6 119.38(17) 6_565 5_666 ?
O1 Cd2 O3 165.17(14) . 2_666 ?
O1 Cd2 O6 82.87(15) . 2_656 ?
O2 Cd2 O1 81.39(15) 6_566 . ?
O2 Cd2 O3 113.39(14) 6_566 2_666 ?
O2 Cd2 O5 119.62(15) 6_566 6_576 ?
O2 Cd2 O6 109.71(14) 6_566 2_656 ?
O3 Cd2 O6 90.62(15) 2_666 2_656 ?
O5 Cd2 O1 85.36(16) 6_576 . ?
O5 Cd2 O3 87.90(15) 6_576 2_666 ?
O5 Cd2 O6 126.61(14) 6_576 2_656 ?
Br1 Cd3 Br1 86.45(4) . 7_566 ?
Br2 Cd3 Br2 84.76(5) 7_566 . ?
O2 Cd3 Br1 80.10(11) 1_565 7_566 ?
O2 Cd3 Br1 148.04(10) 1_565 . ?
O2 Cd3 Br2 135.27(11) 1_565 . ?
O2 Cd3 Br2 87.83(10) 1_565 7_566 ?
O2 Cd3 O4 123.96(14) 1_565 1_545 ?
O3 Cd3 Br1 89.16(10) . 7_566 ?
O3 Cd3 Br1 133.25(11) . . ?
O3 Cd3 Br2 83.40(11) . . ?
O3 Cd3 Br2 141.79(10) . 7_566 ?
O3 Cd3 O2 75.74(14) . 1_565 ?
O3 Cd3 O4 78.68(13) . 1_545 ?
O3 Cd3 O6 121.57(14) . . ?
O4 Cd3 Br1 148.08(9) 1_545 7_566 ?
O4 Cd3 Br1 81.01(10) 1_545 . ?
O4 Cd3 Br2 137.24(10) 1_545 7_566 ?
O4 Cd3 Br2 88.90(10) 1_545 . ?
O6 Cd3 Br1 92.57(10) . . ?
O6 Cd3 Br1 134.93(11) . 7_566 ?
O6 Cd3 Br2 145.69(10) . . ?
O6 Cd3 Br2 86.78(11) . 7_566 ?
O6 Cd3 O2 77.36(14) . 1_565 ?
O6 Cd3 O4 75.20(14) . 1_545 ?
O1 Se1 O4 106.3(2) . . ?
O1 Se1 O6 96.1(2) . . ?
O4 Se1 O6 97.03(19) . . ?
O2 Se2 O3 97.62(19) . . ?
O5 Se2 O2 103.0(2) . . ?
O5 Se2 O3 94.85(19) . . ?
Cd3 Br1 Cd3 93.55(4) . 7_566 ?
Cd3 Br2 Cd3 95.24(5) 7_566 . ?
Br2 Br2 Cd3 131.27(12) 7_556 . ?
Cd2 O1 Cd1 101.00(15) . 5_666 ?
Se1 O1 Cd1 103.80(19) . 5_666 ?
Se1 O1 Cd2 142.9(2) . . ?
Cd2 O2 Cd3 110.56(16) 6_565 1_545 ?
Se2 O2 Cd2 119.7(2) . 6_565 ?
Se2 O2 Cd3 123.1(2) . 1_545 ?
Cd3 O3 Cd2 110.98(15) . 2_646 ?
Se2 O3 Cd2 108.13(18) . 2_646 ?
Se2 O3 Cd3 134.1(2) . . ?
Cd1 O4 Cd3 102.84(14) 5_676 1_565 ?
Se1 O4 Cd1 135.4(2) . 5_676 ?
Se1 O4 Cd3 119.0(2) . 1_565 ?
Cd2 O5 Cd1 113.09(16) 6_575 . ?
Se2 O5 Cd1 136.1(2) . . ?
Se2 O5 Cd2 108.85(19) . 6_575 ?
Cd2 O6 Cd1 97.75(14) 2_656 5_666 ?
Cd3 O6 Cd1 106.75(15) . 5_666 ?
Cd3 O6 Cd2 116.60(16) . 2_656 ?
Se1 O6 Cd1 99.21(17) . 5_666 ?
Se1 O6 Cd2 106.00(18) . 2_656 ?
Se1 O6 Cd3 125.4(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
Cd1 O1 2.466(4) 5_666 ?
Cd1 O1 2.466(4) 6_565 ?
Cd1 O4 2.379(4) 5_676 ?
Cd1 O4 2.379(4) 6_575 ?
Cd1 O5 2.319(4) . ?
Cd1 O5 2.319(4) 2_655 ?
Cd1 O6 2.540(4) 5_666 ?
Cd1 O6 2.540(4) 6_565 ?
Cd2 O1 2.287(4) . ?
Cd2 O2 2.267(4) 6_566 ?
Cd2 O3 2.292(4) 2_666 ?
Cd2 O5 2.284(4) 6_576 ?
Cd2 O6 2.328(4) 2_656 ?
Cd3 Br1 2.7152(13) . ?
Cd3 Br1 2.7849(13) 7_566 ?
Cd3 Br2 2.7135(16) . ?
Cd3 Br2 2.7123(15) 7_566 ?
Cd3 O2 2.445(4) 1_565 ?
Cd3 O3 2.219(4) . ?
Cd3 O4 2.519(4) 1_545 ?
Cd3 O6 2.227(4) . ?
Se1 O1 1.676(4) . ?
Se1 O4 1.694(4) . ?
Se1 O6 1.733(4) . ?
Se2 O2 1.697(4) . ?
Se2 O3 1.721(4) . ?
Se2 O5 1.681(4) . ?
Br2 Br2 1.686(3) 7_556 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Se1 O4 Cd1 -17.0(4) . . . 5_676 ?
O1 Se1 O4 Cd3 -174.5(2) . . . 1_565 ?
O1 Se1 O6 Cd1 2.48(19) . . . 5_666 ?
O1 Se1 O6 Cd2 -98.4(2) . . . 2_656 ?
O1 Se1 O6 Cd3 120.8(3) . . . . ?
O2 Se2 O3 Cd2 19.0(2) . . . 2_646 ?
O2 Se2 O3 Cd3 -128.4(3) . . . . ?
O2 Se2 O5 Cd1 76.8(4) . . . . ?
O2 Se2 O5 Cd2 -120.9(2) . . . 6_575 ?
O3 Se2 O2 Cd2 -128.9(2) . . . 6_565 ?
O3 Se2 O2 Cd3 82.2(3) . . . 1_545 ?
O3 Se2 O5 Cd1 175.8(3) . . . . ?
O3 Se2 O5 Cd2 -21.9(2) . . . 6_575 ?
O4 Se1 O1 Cd1 -101.8(2) . . . 5_666 ?
O4 Se1 O1 Cd2 28.9(4) . . . . ?
O4 Se1 O6 Cd1 109.75(17) . . . 5_666 ?
O4 Se1 O6 Cd2 8.9(2) . . . 2_656 ?
O4 Se1 O6 Cd3 -132.0(2) . . . . ?
O5 Se2 O2 Cd2 -32.1(3) . . . 6_565 ?
O5 Se2 O2 Cd3 179.1(2) . . . 1_545 ?
O5 Se2 O3 Cd2 -84.9(2) . . . 2_646 ?
O5 Se2 O3 Cd3 127.8(3) . . . . ?
O6 Se1 O1 Cd1 -2.6(2) . . . 5_666 ?
O6 Se1 O1 Cd2 128.0(4) . . . . ?
O6 Se1 O4 Cd1 -115.5(3) . . . 5_676 ?
O6 Se1 O4 Cd3 87.0(2) . . . 1_565 ?
