Thorium divanadate dihydrate, Th(V~2~O~7~)(H~2~O)~2~
Yagoubi, Said; El Ammari, Lahcen; Assani, Abderrazzak; Saadi, Mohamed; Acta Crystallographica Section E 67 (2011) i60–; doi:10.1107/S1600536811039584

data_2231869
_publ_section_title
;
 Thorium divanadate dihydrate, Th(V~2~O~7~)(H~2~O)~2~
;
_journal_coeditor_code           FJ2454
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i60
_journal_paper_doi               10.1107/S1600536811039584
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Th (V2 O7) (H2 O)2'
_chemical_formula_structural     'Th (V2 O7) (H2 O)2'
_chemical_formula_sum            'H4 O9 Th V2'
_chemical_formula_weight         481.95
_chemical_name_common            'Thorium divanadate dihydrate'
_chemical_name_systematic
;
Thorium divanadate dihydrate
;
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.849(2)
_cell_angle_beta                 74.831(2)
_cell_angle_gamma                85.934(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0432(4)
_cell_length_b                   7.3702(4)
_cell_length_c                   7.7204(4)
_cell_measurement_reflns_used    3576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.00
_cell_measurement_theta_min      2.83
_cell_volume                     378.08(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII diffractometer'
_diffrn_measurement_method       '\f and \w'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15216
_diffrn_reflns_theta_full        36.00
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    22.056
_exptl_absorpt_correction_T_max  0.110
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.256
_refine_ls_extinction_coef       0.0083(3)
_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   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0019P)^2^+0.3878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                3506
_reflns_number_total             3576
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2454.cif
_cod_data_source_block           I
_cod_database_code               2231869
_cod_database_fobs_code          2231869