A(VO<sub>2</sub>F)(SeO<sub>3</sub>) (A = Sr, Ba) and Ba(MOF<sub>2</sub>)(TeO<sub>4</sub>) (M = Mo, W): first examples of alkali-earth selenites/tellurites with a fluorinated d<sup>0</sup>-TM octahedron.
Liang, Ming-Li; Ma, Yun-Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1513–1519; doi:10.1039/c7dt04442a

data_7045075
_publ_section_title
;
 A(VO<sub>2</sub>F)(SeO<sub>3</sub>) (A = Sr, Ba) and
 Ba(MOF<sub>2</sub>)(TeO<sub>4</sub>) (M = Mo, W): first examples of
 alkali-earth selenites/tellurites with a fluorinated d<sup>0</sup>-TM
 octahedron.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1513
_journal_page_last               1519
_journal_paper_doi               10.1039/c7dt04442a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Ba F O5 Se V'
_chemical_formula_weight         366.24
_chemical_name_systematic        Ba(VO2F)(SeO3)
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0539(6)
_cell_length_b                   8.3967(5)
_cell_length_c                   13.1744(10)
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5270
_cell_measurement_theta_min      4.9460
_cell_volume                     1112.18(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6406
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    15.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.00095(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   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0257P)^2^+0.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                991
_reflns_number_total             1090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04442a2.cif
_cod_data_source_block           Ba(VO2F)(SeO3)
_cod_depositor_comments
'Adding full bibliography for 7045074--7045077.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7045075