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_2023304
_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          'Cd5 (Te O3)4 (N O3)2'
_chemical_formula_moiety         'Cd5 N2 O18 Te4'
_chemical_formula_sum            'Cd5 N2 O18 Te4'
_chemical_formula_weight         1388.42
_chemical_name_systematic
;
Tetracadmium pentaoxidotellurate(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.7370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9442(4)
_cell_length_b                   5.6173(2)
_cell_length_c                   16.6136(7)
_cell_measurement_reflns_used    3799
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.204
_cell_measurement_theta_min      2.514
_cell_volume                     905.19(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_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      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17368
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.336
_diffrn_reflns_theta_min         2.899
_exptl_absorpt_coefficient_mu    12.188
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.094
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.555
_refine_diff_density_min         -2.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                3381
_reflns_number_total             4388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2712.cif
_cod_data_source_block           Cd5TeO34NO32
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023304
_shelx_hkl_checksum              21394
_shelx_res_checksum              58942