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_1560508
_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         'H O6 Sr Te V'
_chemical_formula_sum            'H O6 Sr Te V'
_chemical_formula_weight         363.17
_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'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.351(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9891(3)
_cell_length_b                   6.8356(2)
_cell_length_c                   11.9257(5)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.11
_cell_measurement_theta_min      3.15
_cell_volume                     560.47(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.812
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.369
_diffrn_reflns_theta_min         2.963
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.039
_exptl_transmission_factor_min   0.028
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0220P)^2^+0.6703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1973
_reflns_number_total             2379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-249-39.cif
_cod_data_source_block           SrVTeO5(OH)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560508
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.140
_shelx_res_checksum              23515
_shelx_hkl_checksum              40977