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#$Date: 2021-02-22 10:09:13 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560509
loop_
_publ_author_name
'Konatham, Satish'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Syntheses and structural characterization of vanado-tellurites and
 vanadyl-selenites: SrVTeO 5 (OH), Cd 2 V 2 Te 2 O 11 , Ca 3 VSe 4 O 13
 ·H 2 O and Ba 2 VSe 3 O 10
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              39
_journal_page_last               45
_journal_paper_doi               10.1016/j.jssc.2017.02.017
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'Cd2 O11 Te2 V2'
_chemical_formula_sum            'Cd2 O11 Te2 V2'
_chemical_formula_weight         757.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                80.268(3)
_cell_angle_beta                 73.866(3)
_cell_angle_gamma                78.544(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3673(3)
_cell_length_b                   5.7139(3)
_cell_length_c                   9.0124(5)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.37
_cell_volume                     258.31(2)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.217
_diffrn_reflns_theta_min         2.370
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.402
_exptl_transmission_factor_min   0.211
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                898
_reflns_number_total             1145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2017-249-39.cif
_cod_data_source_block           Cd2V2Te2O11
_cod_database_code               1560509
_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   0.280
_shelx_estimated_absorpt_t_max   0.463
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26221(12) 0.26129(10) 0.96134(7) 0.01315(19) Uani 1 1 d . . . . .
Te1 Te 0.34411(10) 0.80840(9) 0.73807(6) 0.01005(17) Uani 1 1 d . . . . .
V1 V 0.1377(3) 0.7084(3) 0.34491(16) 0.0134(3) Uani 1 1 d . . . . .
O1 O 0.2572(13) 0.8892(12) 0.4148(8) 0.0304(17) Uani 1 1 d . . . . .
O2 O 0.000000 0.500000 0.500000 0.037(3) Uani 1 2 d S . P . .
O3 O 0.0960(11) 0.1209(10) 0.7545(7) 0.0173(14) Uani 1 1 d . . . . .
O4 O 0.3901(11) 0.5587(10) 0.2203(6) 0.0160(14) Uani 1 1 d . . . . .
O5 O 0.4407(11) 0.8897(11) 0.9021(6) 0.0183(14) Uani 1 1 d . . . . .
O6 O 0.0840(11) 0.6291(10) 0.8508(7) 0.0164(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3010 0.5290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5310 1.6750 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Cd1 O5 100.6(2) 2_567 2_667
O6 Cd1 O5 128.2(2) 2_567 1_545
O5 Cd1 O5 71.4(3) 2_667 1_545
O6 Cd1 O6 77.9(2) 2_567 .
O5 Cd1 O6 139.4(2) 2_667 .
O5 Cd1 O6 140.6(2) 1_545 .
O6 Cd1 O4 137.7(2) 2_567 2_666
O5 Cd1 O4 85.2(2) 2_667 2_666
O5 Cd1 O4 93.6(2) 1_545 2_666
O6 Cd1 O4 71.5(2) . 2_666
O6 Cd1 O3 107.4(2) 2_567 .
O5 Cd1 O3 136.2(2) 2_667 .
O5 Cd1 O3 64.88(19) 1_545 .
O6 Cd1 O3 80.13(19) . .
O4 Cd1 O3 95.4(2) 2_666 .
O5 Te1 O6 99.0(3) . .
O5 Te1 O3 84.6(2) . 1_565
O6 Te1 O3 93.0(2) . 1_565
O5 Te1 O4 84.9(2) . 2_666
O6 Te1 O4 81.2(2) . 2_666
O3 Te1 O4 167.1(2) 1_565 2_666
O1 V1 O4 107.2(3) . .
O1 V1 O2 108.2(2) . .
O4 V1 O2 108.90(19) . .
O1 V1 O3 108.9(3) . 2_566
O4 V1 O3 110.5(3) . 2_566
O2 V1 O3 112.9(2) . 2_566
V1 O2 V1 180.0 2_566 .
V1 O3 Te1 137.0(4) 2_566 1_545
V1 O3 Cd1 126.4(3) 2_566 .
Te1 O3 Cd1 96.2(2) 1_545 .
V1 O4 Te1 130.3(3) . 2_666
V1 O4 Cd1 124.6(3) . 2_666
Te1 O4 Cd1 94.2(2) 2_666 2_666
Te1 O5 Cd1 136.9(3) . 2_667
Te1 O5 Cd1 113.7(3) . 1_565
Cd1 O5 Cd1 108.6(3) 2_667 1_565
Te1 O6 Cd1 127.8(3) . 2_567
Te1 O6 Cd1 111.4(3) . .
Cd1 O6 Cd1 102.1(2) 2_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.204(6) 2_567
Cd1 O5 2.233(5) 2_667
Cd1 O5 2.237(6) 1_545
Cd1 O6 2.313(5) .
Cd1 O4 2.391(5) 2_666
Cd1 O3 2.574(6) .
Te1 O5 1.850(6) .
Te1 O6 1.860(5) .
Te1 O3 2.005(6) 1_565
Te1 O4 2.328(6) 2_666
V1 O1 1.608(7) .
V1 O4 1.688(6) .
V1 O2 1.7692(13) .
V1 O3 1.781(6) 2_566
