Two new tellurite compounds ACu<sub>3</sub>Te<sub>2</sub>O<sub>8</sub> (A = Ca, Cd) with ferromagnetic spin-1/2 kagomé layers.
Wang, Guozhao; Xiang, Wenya; Zhao, Zhiying; Cui, Meiyan; He, Zhangzhen; Chemical communications (Cambridge, England) 61 (2024) 165–168; doi:10.1039/d4cc03756a

data_7134015
_publ_section_title
;
 Two new tellurite compounds ACu<sub>3</sub>Te<sub>2</sub>O<sub>8</sub> (A
 = Ca, Cd) with ferromagnetic spin-1/2 kagom&#xe9; 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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  39.00   0.50    0.05    --    6.37 -99.00  60.00  112
  2  \w     21.00  47.00   0.50    0.05    --    6.37  17.00-157.00   52
  3  \w     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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+50.2547P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              98144
_shelx_hkl_checksum              71753
_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