A new form of Cd~3~TeO~6~ revealing dimorphism
Weil, Matthias; Veyer, Théo; Acta Crystallographica Section E 74 (2018) 1561–1564; doi:10.1107/S2056989018014214

data_2242674
_publ_section_title
;
 A new form of Cd~3~TeO~6~ revealing dimorphism
;
_journal_coeditor_code           VN2137
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1561
_journal_page_last               1564
_journal_paper_doi               10.1107/S2056989018014214
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Cd3 Te O6'
_chemical_formula_moiety         'Cd3 O6 Te'
_chemical_formula_structural     'Cd3 Te O6'
_chemical_formula_sum            'Cd3 O6 Te'
_chemical_formula_weight         560.80
_chemical_name_systematic        'Tricadmium orthotellurate(VI)'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.1620(2)
_cell_length_b                   9.1620(2)
_cell_length_c                   11.0736(3)
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.572
_cell_measurement_theta_min      4.989
_cell_volume                     805.01(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ATOMS for Windows (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from isotypic structure'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11351
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.751
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    17.064
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.941
_exptl_crystal_description       spherical
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.08
_refine_diff_density_max         2.571
_refine_diff_density_min         -1.528
_refine_ls_extinction_coef       0.00434(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2017/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0021P)^2^+11.2674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                1526
_reflns_number_total             1623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2137sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        805.01(4)
_cod_database_code               2242674
_shelx_hkl_checksum              88502
_shelx_res_checksum              82706
_cod_database_fobs_code 2242674