#------------------------------------------------------------------------------
#$Date: 2024-11-06 04:58:44 +0200 (Wed, 06 Nov 2024) $
#$Revision: 295791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023304.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_2023304
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          '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
;
SHELXT (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       'ω- and φ-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
;
(SADABS; Krause et al., 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/[σ²(Fo²)+(0.0232P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.00202(3) 0.42718(5) 0.15555(2) 0.01465(6) Uani d 1 . .
Cd Cd2 0.21172(3) 0.44982(4) 0.36945(2) 0.01363(6) Uani d 1 . .
Cd Cd3 0.000000 0.000000 0.000000 0.01447(8) Uani d 1 . .
Te Te1 0.25779(3) 0.52156(4) 0.01753(2) 0.01033(5) Uani d 1 . .
Te Te2 0.78086(3) 0.41573(4) 0.28168(2) 0.01047(5) Uani d 1 . .
N N1 0.4949(5) 0.0392(8) 0.0997(2) 0.0293(9) Uani d 1 . .
O O1 0.0761(3) 0.0414(5) 0.13841(16) 0.0160(6) Uani d 1 . .
O O2 0.1195(3) 0.6723(5) 0.25746(15) 0.0127(5) Uani d 1 . .
O O3 0.1359(3) 0.2104(4) 0.46235(16) 0.0137(5) Uani d 1 . .
O O4 0.1855(3) 0.1145(5) 0.30190(18) 0.0203(6) Uani d 1 . .
O O5 0.1876(3) 0.5679(5) 0.11038(17) 0.0182(6) Uani d 1 . .
O O6 0.3682(4) 0.0604(8) 0.0832(3) 0.0434(10) Uani d 1 . .
O O7 0.4500(5) 0.3493(8) 0.4139(3) 0.0530(12) Uani d 1 . .
O O8 0.5720(5) 0.2089(9) 0.1271(3) 0.0551(12) Uani d 1 . .
O O9 0.8429(3) 0.2369(4) 0.04836(16) 0.0138(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'
N N 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 '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
O5 Cd1 O2 . . 73.58(9) ?
O5 Cd1 O1 . . 88.94(10) ?
O2 Cd1 O1 . . 121.76(10) ?
O5 Cd1 O9 . 1_455 111.40(10) ?
O2 Cd1 O9 . 1_455 167.59(10) ?
O1 Cd1 O9 . 1_455 70.34(10) ?
O5 Cd1 O4 . 2 133.48(10) ?
O2 Cd1 O4 . 2 79.64(10) ?
O1 Cd1 O4 . 2 137.57(10) ?
O9 Cd1 O4 1_455 2 89.17(10) ?
O5 Cd1 O2 . 2_545 155.39(10) ?
O2 Cd1 O2 . 2_545 98.53(6) ?
O1 Cd1 O2 . 2_545 75.29(9) ?
O9 Cd1 O2 1_455 2_545 81.33(9) ?
O4 Cd1 O2 2 2_545 64.87(9) ?
O4 Cd2 O9 . 2_655 155.85(11) ?
O4 Cd2 O2 . . 94.20(10) ?
O9 Cd2 O2 2_655 . 89.70(9) ?
O4 Cd2 O3 . . 79.63(10) ?
O9 Cd2 O3 2_655 . 81.57(9) ?
O2 Cd2 O3 . . 138.01(10) ?
O4 Cd2 O7 . . 87.31(14) ?
O9 Cd2 O7 2_655 . 109.67(13) ?
O2 Cd2 O7 . . 125.43(13) ?
O3 Cd2 O7 . . 95.97(13) ?
O4 Cd2 O8 . 2_655 120.16(14) ?
O9 Cd2 O8 2_655 2_655 83.95(13) ?
O2 Cd2 O8 . 2_655 83.78(12) ?
O3 Cd2 O8 . 2_655 135.16(12) ?
O7 Cd2 O8 . 2_655 50.43(14) ?
O1 Cd3 O1 . 3 180.0 ?
O1 Cd3 O3 . 4_565 96.84(10) ?
O1 Cd3 O3 3 4_565 83.16(10) ?
O1 Cd3 O3 . 2_545 83.16(10) ?
O1 Cd3 O3 3 2_545 96.84(10) ?
O3 Cd3 O3 4_565 2_545 180.00(15) ?
O1 Cd3 O9 . 3_655 108.03(10) ?
O1 Cd3 O9 3 3_655 71.97(10) ?
O3 Cd3 O9 4_565 3_655 80.23(9) ?
O3 Cd3 O9 2_545 3_655 99.77(9) ?
O1 Cd3 O9 . 1_455 71.97(10) ?
O1 Cd3 O9 3 1_455 108.03(10) ?
O3 Cd3 O9 4_565 1_455 99.77(9) ?
O3 Cd3 O9 2_545 1_455 80.23(9) ?
O9 Cd3 O9 3_655 1_455 180.00(16) ?
O5 Te1 O3 . 4_565 100.59(12) ?
O5 Te1 O9 . 3_665 97.66(12) ?
O3 Te1 O9 4_565 3_665 90.73(12) ?
O1 Te2 O4 2_655 2_655 93.99(13) ?
O1 Te2 O2 2_655 2_645 98.29(12) ?
O4 Te2 O2 2_655 2_645 89.04(12) ?
Te2 O1 Cd3 2_645 . 135.81(14) ?
Te2 O1 Cd1 2_645 . 118.66(13) ?
Cd3 O1 Cd1 . . 100.13(10) ?
Te2 O2 Cd2 2_655 . 122.40(13) ?
Te2 O2 Cd1 2_655 . 113.69(11) ?
Cd2 O2 Cd1 . . 108.91(11) ?
Te2 O2 Cd1 2_655 2 98.06(11) ?
Cd2 O2 Cd1 . 2 90.05(8) ?
Cd1 O2 Cd1 . 2 122.22(12) ?
Te1 O3 Cd3 4_566 2 135.82(13) ?
Te1 O3 Cd2 4_566 . 117.59(13) ?
Cd3 O3 Cd2 2 . 93.93(9) ?
Te2 O4 Cd2 2_645 . 151.47(17) ?
Te2 O4 Cd1 2_645 2_545 103.71(13) ?
Cd2 O4 Cd1 . 2_545 104.00(11) ?
Te1 O5 Cd1 . . 135.10(15) ?
N1 O7 Cd2 2_655 . 100.8(3) ?
N1 O8 Cd2 . 2_645 91.1(3) ?
Te1 O9 Cd2 3_665 2_645 134.23(15) ?
Te1 O9 Cd3 3_665 1_655 121.47(12) ?
Cd2 O9 Cd3 2_645 1_655 94.00(9) ?
Te1 O9 Cd1 3_665 1_655 107.10(11) ?
Cd2 O9 Cd1 2_645 1_655 94.47(9) ?
Cd3 O9 Cd1 1_655 1_655 97.48(10) ?
O6 N1 O7 . 2_645 120.8(5) ?
O6 N1 O8 . . 121.6(5) ?
O7 N1 O8 2_645 . 117.6(5) ?
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 O5 . 2.281(3) y
Cd1 O2 . 2.292(3) y
Cd1 O1 . 2.326(3) y
Cd1 O9 1_455 2.361(3) y
Cd1 O4 2 2.380(3) y
Cd1 O2 2_545 2.524(3) y
Cd1 O3 2 2.658(3) y
Cd2 O4 . 2.179(3) y
Cd2 O9 2_655 2.256(3) y
Cd2 O2 . 2.261(3) y
Cd2 O3 . 2.296(3) y
Cd2 O7 . 2.389(5) y
Cd2 O8 2_655 2.587(5) y
Cd3 O1 . 2.269(3) y
Cd3 O1 3 2.269(3) y
Cd3 O3 4_565 2.289(3) y
Cd3 O3 2_545 2.289(3) y
Cd3 O9 3_655 2.326(3) y
Cd3 O9 1_455 2.326(3) y
Te1 O5 . 1.847(3) y
Te1 O3 4_565 1.875(3) y
Te1 O9 3_665 1.886(3) y
Te2 O1 2_655 1.858(3) y
Te2 O4 2_655 1.869(3) y
Te2 O2 2_645 1.886(3) y
N1 O6 . 1.234(5) y
N1 O7 2_645 1.242(6) y
N1 O8 . 1.245(6) y
