Pentaaquaoxovanadium(IV) bis(trifluoromethanesulfonate)
Magnussen, Magnus; Brock-Nannestad, Theis; Bendix, Jesper; Acta Crystallographica Section C 63 (2007) m51–m53; doi:10.1107/S010827010605219X

data_2015810
_publ_section_title
;
 Pentaaquaoxovanadium(IV) bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           IZ3014
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m51
_journal_page_last               m53
_journal_paper_doi               10.1107/S010827010605219X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[V O (H2 O)5] (C F3 S O3)2'
_chemical_formula_moiety         'H10 O6 V, 2(C F3 O3 S)'
_chemical_formula_sum            'C2 H10 F6 O12 S2 V'
_chemical_formula_weight         455.16
_chemical_name_common            Vanadyltriflate
_chemical_name_systematic
;
Pentaaquaoxovanadium(IV) trifluoromethanesulfonate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.684(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.688(2)
_cell_length_b                   7.7579(17)
_cell_length_c                   10.219(4)
_cell_measurement_reflns_used    11327
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.04
_cell_volume                     749.3(4)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.1412
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18866
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.7459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1429
_reflns_number_total             1588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2015810
_cod_database_fobs_code          2015810