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
Konatham, Satish; Vidyasagar, Kanamaluru; Journal of Solid State Chemistry 249 (2017) 39–45; doi:10.1016/j.jssc.2017.02.017

data_1560511
_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
 &#x00B7;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         'Ba2 O10 Se3 V'
_chemical_formula_sum            'Ba2 O10 Se3 V'
_chemical_formula_weight         722.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2799(5)
_cell_length_b                   5.3489(2)
_cell_length_c                   11.6559(5)
_cell_measurement_reflns_used    1307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.05
_cell_volume                     1014.99(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.034
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.372
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    4.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.412
_refine_ls_extinction_coef       0.00050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+36.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1116
_reflns_number_total             1307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-249-39.cif
_cod_data_source_block           Ba2VSe3O10
_cod_database_code               1560511
_shelx_estimated_absorpt_t_min   0.159
_shelx_estimated_absorpt_t_max   0.248
_shelx_res_checksum              11522
_shelx_hkl_checksum              51915