New vanadium(IV) and titanium(IV) oxyfluorotellurates(IV): V~2~Te~2~O~7~F~2~ and TiTeO~3~F~2~
Laval, Jean Paul; Jennene Boukharrata, Nefla; Acta Crystallographica Section C 65 (2009) i1–i6; doi:10.1107/S0108270108036755

data_2016941
_publ_section_title
;
 New vanadium(IV) and titanium(IV) oxyfluorotellurates(IV):
 V~2~Te~2~O~7~F~2~ and TiTeO~3~F~2~
;
_journal_coeditor_code           SQ3173
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i6
_journal_paper_doi               10.1107/S0108270108036755
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'V2 Te2 O7 F2'
_chemical_formula_moiety         'F2 O7 Te2 V2'
_chemical_formula_sum            'F2 O7 Te2 V2'
_chemical_formula_weight         507.377
_chemical_name_systematic
;
divanadium(IV) ditellurium(IV) heptaoxide difluoride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                108.17(3)
_cell_angle_beta                 91.64(2)
_cell_angle_gamma                92.63(2)
_cell_formula_units_Z            1
_cell_length_a                   4.882(2)
_cell_length_b                   5.112(2)
_cell_length_c                   7.243(3)
_cell_measurement_reflns_used    5093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      5.02
_cell_volume                     171.39(12)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0184
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5662
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    11.117
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2001)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    4.91
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.567
_refine_ls_extinction_coef       0.0170(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0143
_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^)+(0.0122P)^2^+0.1982P]where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0288
_reflns_number_gt                930
_reflns_number_total             995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3173.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016941
_cod_database_fobs_code          2016941