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_7010675
_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     (Et3NH)2[VO2(m2-3,5-dtbc)]2
_chemical_formula_sum            'C40 H72 N2 O8 V2'
_chemical_formula_weight         810.88
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.15(3)
_cell_angle_beta                 99.02(4)
_cell_angle_gamma                107.11(3)
_cell_formula_units_Z            2
_cell_length_a                   14.915(15)
_cell_length_b                   15.029(14)
_cell_length_c                   11.091(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.4
_cell_volume                     2344(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6829
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.444
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_obs          0.0910
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+3.8926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2555
_refine_ls_wR_factor_obs         0.2328
_reflns_number_observed          5101
_reflns_number_total             6451
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102095l.txt
_cod_data_source_block           vman
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+3.8926P] 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^)+(0.1472P)^2^+3.8926P] 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        2343.7(41)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010675