#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:10:30 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134015.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_7134015
loop_
_publ_author_name
'Wang, Guozhao'
'Xiang, Wenya'
'Zhao, Zhiying'
'Cui, Meiyan'
'He, Zhangzhen'
_publ_section_title
;
 Two new tellurite compounds ACu₃Te₂O₈ (A
 = Ca, Cd) with ferromagnetic spin-1/2 kagomé layers.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              165
_journal_page_last               168
_journal_paper_doi               10.1039/d4cc03756a
_journal_volume                  61
_journal_year                    2024
_chemical_formula_moiety         'Cd1 Cu3 O8 Te2'
_chemical_formula_sum            'Cd Cu3 O8 Te2'
_chemical_formula_weight         686.22
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-10-15 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.4227(12)
_cell_length_b                   6.4227(12)
_cell_length_c                   16.340(4)
_cell_measurement_reflns_used    503
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3050
_cell_measurement_theta_min      3.7160
_cell_volume                     583.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  39.00   0.50    0.05    --    6.37 -99.00  60.00  112
  2  ω     21.00  47.00   0.50    0.05    --    6.37  17.00-157.00   52
  3  ω     52.00  81.00   0.50    0.05    --    6.37  17.00-157.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1029606000
_diffrn_orient_matrix_UB_12      0.1165480000
_diffrn_orient_matrix_UB_13      -0.0007653000
_diffrn_orient_matrix_UB_21      0.0131446000
_diffrn_orient_matrix_UB_22      -0.0123068000
_diffrn_orient_matrix_UB_23      -0.0425742000
_diffrn_orient_matrix_UB_31      -0.0740873000
_diffrn_orient_matrix_UB_32      0.0500401000
_diffrn_orient_matrix_UB_33      -0.0086256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            737
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.471
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull blackish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.856
_exptl_crystal_description       irregular
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.415
_refine_ls_extinction_coef       0.0030(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   1.161
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+50.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                195
_reflns_number_total             214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03756a2.cif
_cod_data_source_block           cdcu3-4_auto
_cod_depositor_comments
'Adding full bibliography for 7134015--7134016.cif.'
_cod_original_cell_volume        583.8(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7134015
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cd Cu Te O'
_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   0.713
_shelx_estimated_absorpt_t_min   0.531
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Fixed Sof: O2(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.441
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
Te1 Te 0.333333 0.666667 0.50377(7) 0.0042(4) Uani 1 6 d S T P . .
Cd1 Cd 0.333333 0.666667 0.166667 0.0049(5) Uani 1 12 d S T P . .
Cu1 Cu 0.166667 0.333333 0.333333 0.0048(5) Uani 1 4 d S T P . .
O1 O 0.333333 0.666667 0.3033(8) 0.006(3) Uani 1 6 d S T P . .
O2 O 0.0975(19) 0.403(2) 0.4430(6) 0.007(2) Uani 0.5 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Te Te -0.5308 1.6751 '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
O2 Te1 O2 41.4(7) 24_565 3_565 ?
O2 Te1 O2 41.4(6) . 23 ?
O2 Te1 O2 95.0(4) . 2_665 ?
O2 Te1 O2 95.0(4) 22_665 23 ?
O2 Te1 O2 95.0(4) 3_565 2_665 ?
O2 Te1 O2 41.4(6) 22_665 2_665 ?
O2 Te1 O2 115.9(6) 3_565 23 ?
O2 Te1 O2 95.0(4) 24_565 22_665 ?
O2 Te1 O2 95.0(4) 3_565 . ?
O2 Te1 O2 115.9(6) 24_565 2_665 ?
O2 Te1 O2 115.9(6) 22_665 . ?
O2 Te1 O2 59.3(7) 3_565 22_665 ?
O2 Te1 O2 95.0(4) 24_565 23 ?
O2 Te1 O2 59.3(7) 23 2_665 ?
O2 Te1 O2 59.3(7) 24_565 . ?
O1 Cd1 O1 180.0 . 25_565 ?
O1 Cd1 O2 111.7(2) . 35_554 ?
O1 Cd1 O2 68.3(2) 25_565 34_554 ?
O1 Cd1 O2 68.3(2) . 31 ?
O1 Cd1 O2 111.7(2) 25_565 18 ?
O1 Cd1 O2 68.3(2) . 16 ?
O1 Cd1 O2 111.7(2) 25_565 16 ?
O1 Cd1 O2 111.7(2) . 14_554 ?
O1 Cd1 O2 68.3(2) 25_565 35_554 ?
O1 Cd1 O2 68.3(2) . 32 ?
O1 Cd1 O2 111.7(2) . 13_554 ?
O1 Cd1 O2 111.7(2) 25_565 32 ?
O1 Cd1 O2 68.3(2) . 33 ?
O1 Cd1 O2 68.3(2) . 17 ?
O1 Cd1 O2 111.7(2) 25_565 31 ?
O1 Cd1 O2 111.7(2) 25_565 17 ?
O1 Cd1 O2 111.7(2) 25_565 33 ?
O1 Cd1 O2 68.3(2) . 18 ?
O1 Cd1 O2 68.3(2) 25_565 14_554 ?
O1 Cd1 O2 111.7(2) . 34_554 ?
O1 Cd1 O2 68.3(2) 25_565 13_554 ?
O2 Cd1 O2 107.2(2) 32 31 ?
O2 Cd1 O2 107.2(2) 33 32 ?
O2 Cd1 O2 107.2(2) 17 16 ?
O2 Cd1 O2 30.8(5) 17 31 ?
O2 Cd1 O2 129.3(5) 33 16 ?
O2 Cd1 O2 50.7(5) 18 13_554 ?
O2 Cd1 O2 100.6(5) 13_554 16 ?
O2 Cd1 O2 72.8(2) 33 13_554 ?
O2 Cd1 O2 107.2(2) 18 16 ?
O2 Cd1 O2 100.6(5) 34_554 31 ?
O2 Cd1 O2 30.8(5) 32 16 ?
O2 Cd1 O2 30.8(5) 13_554 35_554 ?
O2 Cd1 O2 180.0 34_554 16 ?
O2 Cd1 O2 50.7(5) 17 14_554 ?
O2 Cd1 O2 129.3(5) 32 17 ?
O2 Cd1 O2 149.2(5) 31 35_554 ?
O2 Cd1 O2 107.2(2) 33 31 ?
O2 Cd1 O2 100.6(5) 33 35_554 ?
O2 Cd1 O2 180.0 13_554 31 ?
O2 Cd1 O2 72.8(2) 32 13_554 ?
O2 Cd1 O2 30.8(5) 18 33 ?
O2 Cd1 O2 79.4(5) 16 31 ?
O2 Cd1 O2 100.6(5) 18 14_554 ?
O2 Cd1 O2 149.2(5) 17 13_554 ?
O2 Cd1 O2 180.0 32 14_554 ?
O2 Cd1 O2 72.8(2) 33 14_554 ?
O2 Cd1 O2 30.8(5) 34_554 14_554 ?
O2 Cd1 O2 79.4(5) 34_554 13_554 ?
O2 Cd1 O2 149.2(5) 16 14_554 ?
O2 Cd1 O2 107.2(2) 13_554 14_554 ?
O2 Cd1 O2 50.7(5) 33 34_554 ?
O2 Cd1 O2 107.2(2) 18 17 ?
O2 Cd1 O2 72.8(2) 18 35_554 ?
O2 Cd1 O2 149.2(5) 32 34_554 ?
O2 Cd1 O2 50.7(5) 32 35_554 ?
O2 Cd1 O2 180.0 17 35_554 ?
O2 Cd1 O2 72.8(2) 17 34_554 ?
O2 Cd1 O2 79.4(5) 18 32 ?
O2 Cd1 O2 72.8(2) 16 35_554 ?
O2 Cd1 O2 72.8(2) 31 14_554 ?
O2 Cd1 O2 129.3(5) 14_554 35_554 ?
O2 Cd1 O2 72.8(2) 18 34_554 ?
O2 Cd1 O2 129.3(5) 18 31 ?
O2 Cd1 O2 107.2(2) 34_554 35_554 ?
O2 Cd1 O2 79.4(5) 33 17 ?
O1 Cu1 O1 180.0 . 31 ?
O1 Cu1 O2 87.6(5) 31 . ?
O1 Cu1 O2 87.6(5) . 17 ?
O1 Cu1 O2 92.4(5) 31 17 ?
O1 Cu1 O2 92.4(5) 31 31 ?
O1 Cu1 O2 92.4(5) . 23 ?
O1 Cu1 O2 92.4(5) . . ?
O1 Cu1 O2 87.6(5) . 31 ?
O1 Cu1 O2 87.6(5) 31 23 ?
O2 Cu1 O2 140.0(6) 17 . ?
O2 Cu1 O2 180.0 17 23 ?
O2 Cu1 O2 40.0(6) . 23 ?
O2 Cu1 O2 180.0 31 . ?
O2 Cu1 O2 140.0(6) 31 23 ?
O2 Cu1 O2 40.0(6) 31 17 ?
Cu1 O1 Cd1 104.8(4) 3_565 . ?
Cu1 O1 Cd1 104.8(4) . . ?
Cu1 O1 Cd1 104.8(4) 2_665 . ?
Cu1 O1 Cu1 113.7(3) 3_565 . ?
Cu1 O1 Cu1 113.7(3) 3_565 2_665 ?
Cu1 O1 Cu1 113.7(3) . 2_665 ?
Te1 O2 Cd1 113.7(5) . 7_445 ?
Te1 O2 Cu1 121.0(6) . . ?
Cu1 O2 Cd1 94.1(4) . 7_445 ?
O2 O2 Te1 69.3(3) 23 . ?
O2 O2 Cd1 74.6(2) 23 7_445 ?
O2 O2 Cu1 70.0(3) 23 . ?
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
Te1 O2 1.892(11) 24_565 ?
Te1 O2 1.892(11) . ?
Te1 O2 1.892(11) 22_665 ?
Te1 O2 1.892(11) 2_665 ?
Te1 O2 1.892(11) 23 ?
Te1 O2 1.892(11) 3_565 ?
Cd1 O1 2.233(13) . ?
Cd1 O1 2.233(13) 25_565 ?
Cd1 O2 2.518(11) 34_554 ?
Cd1 O2 2.518(11) 32 ?
Cd1 O2 2.518(11) 17 ?
Cd1 O2 2.518(11) 13_554 ?
Cd1 O2 2.518(11) 14_554 ?
Cd1 O2 2.518(11) 31 ?
Cd1 O2 2.518(11) 18 ?
Cd1 O2 2.518(11) 33 ?
Cd1 O2 2.518(11) 35_554 ?
Cd1 O2 2.518(11) 16 ?
Cu1 O1 1.918(3) . ?
Cu1 O1 1.918(3) 31 ?
Cu1 O2 1.952(10) 17 ?
Cu1 O2 1.952(10) 31 ?
Cu1 O2 1.952(10) 23 ?
Cu1 O2 1.952(10) . ?
O2 O2 1.34(2) 23 ?
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
O2 Te1 O2 Cd1 90.4(7) 2_665 . . 7_445 ?
O2 Te1 O2 Cd1 -174.1(5) 3_565 . . 7_445 ?
O2 Te1 O2 Cd1 127.8(4) 22_665 . . 7_445 ?
O2 Te1 O2 Cd1 -152.4(3) 24_565 . . 7_445 ?
O2 Te1 O2 Cd1 61.6(5) 23 . . 7_445 ?
O2 Te1 O2 Cu1 96.8(6) 24_565 . . . ?
O2 Te1 O2 Cu1 -20.4(6) 2_665 . . . ?
O2 Te1 O2 Cu1 16.9(11) 22_665 . . . ?
O2 Te1 O2 Cu1 -49.2(6) 23 . . . ?
O2 Te1 O2 Cu1 75.1(3) 3_565 . . . ?
O2 Te1 O2 O2 66.2(5) 22_665 . . 23 ?
O2 Te1 O2 O2 124.3(4) 3_565 . . 23 ?
O2 Te1 O2 O2 28.8(3) 2_665 . . 23 ?
O2 Te1 O2 O2 146.0(3) 24_565 . . 23 ?
