Tuning the intermolecular dative interactions by altering the ligand planarity and counter cations in vanadyl(IV) complexes.
Kim, Kwan Mook; Lee, Dongwon; Seo, Mi Sook; Park, Hyunjung; Song, Rita; Jun, Moo-Jin; Nam, Wonwoo; Dalton transactions (Cambridge, England : 2003)  (2005) 1567–1569; doi:10.1039/b501350j

data_7008310
_publ_section_title
;
 Tuning the intermolecular dative interactions by altering the ligand
 planarity and counter cations in vanadyl(IV) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1567
_journal_page_last               1569
_journal_paper_doi               10.1039/b501350j
_journal_year                    2005
_chemical_formula_sum            'C12 H16 K2 O13 S4 V'
_chemical_formula_weight         625.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           'C-centered monoclinic'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 116.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.781(6)
_cell_length_b                   4.1320(8)
_cell_length_c                   22.063(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2263.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       omega/2theta
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1781
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        <3%
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi scan'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0521P)^2^+4.0818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                966
_reflns_number_total             1040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501350j.txt
_cod_data_source_block           v_b
_cod_original_cell_volume        2263.0(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008310