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_7134016
_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         'Ca1 Cu3 O8 Te2'
_chemical_formula_sum            'Ca Cu3 O8 Te2'
_chemical_formula_weight         613.90
_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
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_cell_length_a                   6.4391(3)
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_cell_length_c                   16.7324(8)
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_cell_measurement_temperature    113(5)
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_cell_measurement_theta_min      3.6350
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_computing_data_collection
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_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  23.00   0.50    0.05    --   -5.61 -99.00-120.00   80
  2  \w    -15.00  25.00   0.50    0.05    --   -5.61 -99.00 -90.00   80
  3  \w    -59.00  21.00   0.50    0.05    --    6.47 -62.00  50.00  160
  4  \w    -17.00  11.00   0.50    0.05    --   -5.61 -85.00 179.00   56
  5  \w    -75.00  -3.00   0.50    0.05    --   -5.61 -38.00 120.00  144
;
_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      -0.0580191000
_diffrn_orient_matrix_UB_12      -0.0681221000
_diffrn_orient_matrix_UB_13      0.0345874000
_diffrn_orient_matrix_UB_21      -0.0967209000
_diffrn_orient_matrix_UB_22      0.0212635000
_diffrn_orient_matrix_UB_23      -0.0063594000
_diffrn_orient_matrix_UB_31      -0.0588655000
_diffrn_orient_matrix_UB_32      -0.1053234000
_diffrn_orient_matrix_UB_33      -0.0236444000
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1766
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.649
_diffrn_reflns_theta_min         3.653
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58813
_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    5.090
_exptl_crystal_description       irregular
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       0.0010(3)
_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   1.296
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0182P)^2^+36.1774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                222
_reflns_number_total             225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03756a2.cif
_cod_data_source_block           cacu3-3_auto
_cod_depositor_comments
'Adding full bibliography for 7134015--7134016.cif.'
_cod_original_cell_volume        600.81(6)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7134016
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ca Cu Te O'
_shelx_estimated_absorpt_t_max   0.573
_shelx_estimated_absorpt_t_min   0.453
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Sof: O2(0.5)
;
_shelx_res_checksum              5269
_shelx_hkl_checksum              14243
_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 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.784