Syntheses and Crystal Structures of a Series of Alkaline Earth Vanadium Selenites and Tellurites
Su-Yun Zhang; Chun-Li Hu; Chuan-Fu Sun; Jiang-Gao Mao; Inorganic Chemistry 49 (2010) 11627–11636; doi:10.1021/ic1020737

data_4317372
_publ_section_title
;
 Syntheses and Crystal Structures of a Series of Alkaline Earth Vanadium
 Selenites and Tellurites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11627
_journal_page_last               11636
_journal_paper_doi               10.1021/ic1020737
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ba3 O16 Se4 V2'
_chemical_formula_sum            'Ba3 O16 Se4 V2'
_chemical_formula_weight         1085.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.462(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.953(3)
_cell_length_b                   15.445(5)
_cell_length_c                   11.464(3)
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.2144
_cell_volume                     1583.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13376
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    17.757
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1851
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       0.00271(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3101
_reflns_number_total             3597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020737_si_001_4.cif
_cod_data_source_block           Ba3V2Se4O16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1583.9(8)
_cod_database_code               4317372