Triaqua(2,2'-biimidazole)oxovanadium(IV) sulfate dihydrate
Sang, Ruili; Zhu, Miaoli; Yang, Pin; Acta Crystallographica Section E 58 (2002) m172–m175; doi:10.1107/S1600536802005615

data_2201215
_publ_section_title
;
 Triaqua(2,2'-biimidazole)oxovanadium(IV) sulfate dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_page_last               m175
_journal_paper_doi               10.1107/S1600536802005615
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[V O (C6 H6 N4) (H2 O1)3] S O4, 2H2 O'
_chemical_formula_moiety         'C6 H12 N4 O4 V 2+, O4 S 2-, 2(H2 O)'
_chemical_formula_sum            'C6 H16 N4 O10 S V'
_chemical_formula_weight         387.23
_chemical_name_common            '[VO(H~2~biim)(H~2~O)~3~]SO~4~^.^2H~2~O'
_chemical_name_systematic
;
Triaqua(2,2'-biimidazole)oxovandium(IV) sulfate dihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.796(2)
_cell_length_b                   16.337(5)
_cell_length_c                   11.058(3)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     1519.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1994-1996)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART5.0 CCD area-detector'
_diffrn_measurement_method       \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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6656
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.057
_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^)+(0.0051P)^2^+5.8095P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          1.000
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                2613
_reflns_number_total             2966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201215
_cod_database_fobs_code          2201215