Hydroflux crystal growth of alkali tellurate oxide-hydroxides.
Gragg, Madalyn R.; Iwanicki, Allana G.; Siegler, Maxime A.; McQueen, Tyrel M.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17638–17645; doi:10.1039/d5dt01468a

data_7719862
_publ_section_title
;
 Hydroflux crystal growth of alkali tellurate oxide-hydroxides.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17638
_journal_page_last               17645
_journal_paper_doi               10.1039/d5dt01468a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cs2 Cu3 O10 Te2'
_chemical_formula_sum            'Cs2 Cu3 O10 Te2'
_chemical_formula_weight         871.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.550(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6630(2)
_cell_length_b                   14.6253(6)
_cell_length_c                   7.3375(3)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      33.1580
_cell_measurement_theta_min      2.7720
_cell_volume                     597.44(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.000
_diffrn_reflns_theta_min         2.785
_exptl_absorpt_coefficient_mu    16.117
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    4.845
_exptl_crystal_description       'small plate'
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00124(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1166
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0257
_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/[\s^2^(Fo^2^)+(0.0196P)^2^+8.1357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1090
_reflns_number_total             1166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01468a2.cif
_cod_data_source_block           xs3345a
_cod_depositor_comments
'Adding full bibliography for 7719860--7719862.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7719862
_shelx_shelxl_version_number     2019/3
_oxdiff_exptl_absorpt_empirical_full_min 0.813
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_shelx_res_checksum              96743
_shelx_hkl_checksum              57437