Diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)oxosulfatovanadium(IV) tetrahydrate
Zhi-Yong Wu; Yan-Tuan Li; Duan-Jun Xu; Acta Crystallographica Section C 61 (2005) m463–m465; doi:10.1107/S0108270105028982

data_2015185
_publ_section_title
;
 Diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)oxosulfatovanadium(IV)
 tetrahydrate
;
_journal_coeditor_code           SF1012
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m463
_journal_page_last               m465
_journal_paper_doi               10.1107/S0108270105028982
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[V O (S O4) (C6 H6 N4 S2) (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C6 H10 N4 O7 S3 V, 4H2 O'
_chemical_formula_sum            'C6 H18 N4 O11 S3 V'
_chemical_formula_weight         469.36
_chemical_name_systematic
;
Diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)oxosulfatovanadium tetrahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.32(3)
_cell_angle_beta                 102.61(3)
_cell_angle_gamma                110.50(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9043(16)
_cell_length_b                   10.230(2)
_cell_length_c                   12.597(3)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.24
_cell_volume                     883.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8440
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0472P)^2^+0.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3573
_reflns_number_total             4015
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            sf1012.cif
_cod_data_source_block           I
_cod_original_cell_volume        883.1(3)
_cod_database_code               2015185
_cod_database_fobs_code          2015185