#------------------------------------------------------------------------------
#$Date: 2024-11-06 04:58:44 +0200 (Wed, 06 Nov 2024) $
#$Revision: 295791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023303
loop_
_publ_author_name
'Eder, Felix'
'Weil, Matthias'
_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
;
SHELXT (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       'ω- and φ-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
;
(SADABS; Krause et al., 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/[σ²(Fo²)+(0.0070P)²+7.0237P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.434
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.32186(2) 0.14608(2) 0.44068(2) 0.01114(4) Uani d 1 . .
Cd Cd2 0.000000 0.15438(2) 0.250000 0.01217(5) Uani d 1 . .
Cd Cd3 0.000000 0.52705(2) 0.250000 0.01663(6) Uani d 1 . .
Te Te1 0.15063(2) 0.02884(2) 0.04951(2) 0.00946(4) Uani d 1 . .
Te Te2 0.15858(2) 0.33985(2) 0.15582(2) 0.01183(4) Uani d 1 . .
Te Te3 0.000000 0.76224(2) 0.250000 0.01223(5) Uani d 1 . .
O O1 0.0182(2) 0.41329(16) 0.0722(3) 0.0174(4) Uani d 1 . .
O O2 0.0618(2) 0.08242(15) 0.5194(3) 0.0153(4) Uani d 1 . .
O O3 0.0700(2) 0.23908(16) 0.0113(3) 0.0174(4) Uani d 1 . .
O O4 0.15288(19) 0.26766(14) 0.3340(2) 0.0111(3) Uani d 1 . .
O O5 0.16381(18) 0.05898(15) 0.2662(2) 0.0115(4) Uani d 1 . .
O O6 0.19537(19) 0.46166(16) 0.3662(3) 0.0141(4) Uani d 1 . .
O O7 0.3814(2) 0.17177(19) 0.2316(3) 0.0214(5) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Cd1 O5 . . 89.60(8) ?
O4 Cd1 O5 7_556 . 132.70(7) ?
O7 Cd1 O1 . 8_556 82.92(9) ?
O4 Cd1 O1 7_556 8_556 90.83(8) ?
O5 Cd1 O1 . 8_556 122.23(8) ?
O7 Cd1 O6 . 7_556 147.00(9) ?
O4 Cd1 O6 7_556 7_556 75.74(7) ?
O5 Cd1 O6 . 7_556 80.31(7) ?
O1 Cd1 O6 8_556 7_556 76.40(8) ?
O7 Cd1 O4 . . 92.99(8) ?
O4 Cd1 O4 7_556 . 75.55(8) ?
O5 Cd1 O4 . . 78.97(7) ?
O1 Cd1 O4 8_556 . 158.20(7) ?
O6 Cd1 O4 7_556 . 115.38(7) ?
O4 Cd2 O4 2 . 91.55(10) ?
O4 Cd2 O5 2 2 81.98(7) ?
O4 Cd2 O5 . 2 162.69(7) ?
O4 Cd2 O5 2 . 162.69(7) ?
O4 Cd2 O5 . . 81.98(7) ?
O5 Cd2 O5 2 . 108.48(10) ?
O4 Cd2 O2 2 2 95.61(7) ?
O4 Cd2 O2 . 2 120.19(7) ?
O5 Cd2 O2 2 2 76.60(7) ?
O5 Cd2 O2 . 2 74.25(7) ?
O4 Cd2 O2 2 . 120.19(7) ?
O4 Cd2 O2 . . 95.61(7) ?
O5 Cd2 O2 2 . 74.24(7) ?
O5 Cd2 O2 . . 76.60(7) ?
O2 Cd2 O2 2 . 128.99(11) ?
O1 Cd3 O1 2 . 90.65(12) ?
O1 Cd3 O6 2 2 70.32(8) ?
O1 Cd3 O6 . 2 76.77(8) ?
O1 Cd3 O6 2 . 76.77(8) ?
O1 Cd3 O6 . . 70.32(8) ?
O6 Cd3 O6 2 . 132.57(11) ?
O1 Cd3 O7 2 4 138.48(8) ?
O1 Cd3 O7 . 4 115.36(8) ?
O6 Cd3 O7 2 4 143.97(8) ?
O6 Cd3 O7 . 4 82.22(8) ?
O1 Cd3 O7 2 3_455 115.35(8) ?
O1 Cd3 O7 . 3_455 138.48(8) ?
O6 Cd3 O7 2 3_455 82.22(8) ?
O6 Cd3 O7 . 3_455 143.97(8) ?
O7 Cd3 O7 4 3_455 66.35(10) ?
O2 Te1 O5 6 . 98.70(9) ?
O2 Te1 O6 6 4_545 91.48(10) ?
O5 Te1 O6 . 4_545 92.74(9) ?
O2 Te1 O2 6 2 76.42(10) ?
O5 Te1 O2 . 2 80.70(8) ?
O6 Te1 O2 4_545 2 165.07(9) ?
O1 Te2 O4 . . 108.01(10) ?
O1 Te2 O3 . . 89.85(10) ?
O4 Te2 O3 . . 86.37(9) ?
O1 Te2 O6 . . 75.66(9) ?
O4 Te2 O6 . . 80.14(8) ?
O3 Te2 O6 . . 155.89(9) ?
O7 Te3 O7 3_455 4 92.57(17) ?
O7 Te3 O3 3_455 6_566 92.56(10) ?
O7 Te3 O3 4 6_566 86.72(9) ?
O7 Te3 O3 3_455 5_565 86.72(9) ?
O7 Te3 O3 4 5_565 92.56(10) ?
O3 Te3 O3 6_566 5_565 178.97(13) ?
O7 Cd1 O4 . 7_556 130.55(8) ?
Te2 O1 Cd1 . 8_455 123.87(11) ?
Te2 O1 Cd3 . . 116.49(11) ?
Cd1 O1 Cd3 8_455 . 104.08(9) ?
Te1 O2 Cd2 6_556 . 115.99(10) ?
Te1 O2 Te1 6_556 2 103.58(10) ?
Cd2 O2 Te1 . 2 90.75(7) ?
Te2 O3 Te3 . 5_565 126.44(11) ?
Te2 O4 Cd1 . 7_556 112.50(10) ?
Te2 O4 Cd2 . . 113.86(9) ?
Cd1 O4 Cd2 7_556 . 118.33(9) ?
Te2 O4 Cd1 . . 113.10(9) ?
Cd1 O4 Cd1 7_556 . 104.45(8) ?
Cd2 O4 Cd1 . . 92.39(7) ?
Te1 O5 Cd1 . . 120.92(10) ?
Te1 O5 Cd2 . . 109.97(9) ?
Cd1 O5 Cd2 . . 99.61(8) ?
Te1 O6 Cd3 4 . 126.44(11) ?
Te1 O6 Cd1 4 7_556 113.29(9) ?
Cd3 O6 Cd1 . 7_556 102.51(8) ?
Te1 O6 Te2 4 . 119.89(10) ?
Cd3 O6 Te2 . . 96.53(7) ?
Cd1 O6 Te2 7_556 . 91.58(8) ?
Te3 O7 Cd1 3_545 . 121.22(12) ?
Te3 O7 Cd3 3_545 3_545 100.54(11) ?
Cd1 O7 Cd3 . 3_545 99.69(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O7 . 2.235(2) y
Cd1 O4 7_556 2.237(2) y
Cd1 O5 . 2.262(2) y
Cd1 O1 8_556 2.314(2) y
Cd1 O6 7_556 2.353(2) y
Cd1 O4 . 2.539(2) y
Cd2 O4 2 2.327(2) y
Cd2 O4 . 2.327(2) y
Cd2 O5 2 2.339(2) y
Cd2 O5 . 2.339(2) y
Cd2 O2 2 2.395(2) y
Cd2 O2 . 2.395(2) y
Cd2 O3 . 2.809(2) y
Cd2 O3 2 2.809(2) y
Cd3 O1 2 2.318(2) y
Cd3 O1 . 2.318(2) y
Cd3 O6 2 2.330(2) y
Cd3 O6 . 2.330(2) y
Cd3 O7 4 2.478(3) y
Cd3 O7 3_455 2.478(3) y
Cd3 O1 6_566 2.860(2) y
Cd3 O1 5_565 2.860(2) y
Te1 O2 6 1.873(2) y
Te1 O5 . 1.882(2) y
Te1 O6 4_545 1.936(2) y
Te1 O2 2 2.476(2) y
Te2 O1 . 1.859(2) y
Te2 O4 . 1.890(2) y
Te2 O3 . 1.928(2) y
Te2 O6 . 2.441(2) y
Te3 O7 3_455 1.876(2) y
Te3 O7 4 1.876(2) y
Te3 O3 6_566 2.088(2) y
Te3 O3 5_565 2.088(2) y
