Theoretical study of magnetic properties of oxovanadium(IV) complex self-assemblies with tetradentate Schiff base ligands.
Matsuoka, Naoki; Tsuchimoto, Masanobu; Yoshioka, Naoki; The journal of physical chemistry. B 115 (2011) 8465–8473; doi:10.1021/jp111779k

data_1501682
_publ_section_title
;
 Theoretical study of magnetic properties of oxovanadium(IV) complex
 self-assemblies with tetradentate Schiff base ligands.
;
_journal_issue                   26
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              8465
_journal_page_last               8473
_journal_paper_doi               10.1021/jp111779k
_journal_volume                  115
_journal_year                    2011
_chemical_formula_moiety         'C17 H16 N2 O3 V '
_chemical_formula_sum            'C17 H16 N2 O3 V'
_chemical_formula_weight         347.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.905(3)
_cell_length_b                   17.238(5)
_cell_length_c                   7.529(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      10.1
_cell_volume                     1545.1(6)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2576
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details Flack(1983)
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2171
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0293P)^2^+0.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1901
_reflns_number_total             2171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp111779k_si_002.cif
_cod_data_source_block           '[VO(salpn)]'
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C17 H16 N2 O3 V '
_cod_database_code               1501682