The cadmium oxidotellurates(IV) Cd5(TeO3)4(NO3)2 and Cd4Te5O14
Eder, Felix; Weil, Matthias; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024010387

data_2023303
_publ_section_title
;
 The cadmium oxidotellurates(IV) Cd5(TeO3)4(NO3)2 and Cd4Te5O14
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010387
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Cd4 Te5 O14'
_chemical_formula_moiety         'Cd4 O14 Te5'
_chemical_formula_sum            'Cd4 O14 Te5'
_chemical_formula_weight         1311.60
_chemical_name_systematic
;
Pentacadmium tetrakis[oxidotellurate(IV)] dinitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 113.6290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9074(3)
_cell_length_b                   14.3289(3)
_cell_length_c                   8.7169(2)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.599
_cell_measurement_theta_min      2.3465
_cell_volume                     1362.58(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.620
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    16.726
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5952
_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    6.394
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0070P)^2^+7.0237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                3084
_reflns_number_total             3373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2712.cif
_cod_data_source_block           Cd4Te5O14
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023303
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.434
_shelx_hkl_checksum              89883
_shelx_res_checksum              78741