Unexpected reduction of vanadium(IV) to vanadium(III) in the presence of the chelate ligands 2,2'-bipyridine (bpy) and 1,8-hydroxyquinoline (Hquin)
Manos, Manolis J.; Tasiopoulos, Anastasios J.; Raptopoulou, Catherine; Terzis, Aris; Woollins, J. Derek; Slawin, Alexandra M. Z.; Keramidas, Anastasios D.; Kabanos, Themistoklis A.; Journal of the Chemical Society, Dalton Transactions  (2001) 1556–; doi:10.1039/b102095l

data_7010674
_publ_section_title
;
 Unexpected reduction of vanadium(IV) to vanadium(III) in the presence
 of the chelate ligands 2,2'-bipyridine (bpy) and 1,8-hydroxyquinoline
 (Hquin)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1556
_journal_paper_doi               10.1039/b102095l
_journal_year                    2001
_chemical_formula_analytical     '[V(III)Cl2(acac)(bpy)].CH3COCH3'
_chemical_formula_sum            'C18 H21 Cl2 N2 O3 V'
_chemical_formula_weight         435.21
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.699(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.616(2)
_cell_length_b                   12.451(2)
_cell_length_c                   14.337(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5.5
_cell_volume                     2029.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3921
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'floating method'
_exptl_crystal_F_000             896
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_obs          0.0690
_refine_ls_shift/esd_max         0.182
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+4.3016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2357
_refine_ls_wR_factor_obs         0.1840
_reflns_number_observed          2226
_reflns_number_total             3766
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102095l.txt
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+4.3016P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+4.3016P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2029.3(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7010674