Vanadium(V) complexes based on a bis(pyridine)-imine ligand (HL); synthesis and crystal structure of a dioxovanadium(V) complex involving a ligand cyclisation
Ligtenbarg, Alette G. J.; Spek, Anthony L.; Hage, Ronald; Feringa, Ben L.; Journal of the Chemical Society, Dalton Transactions  (1999) 659–; doi:10.1039/a809476d

data_7027205
_publ_section_title
;
 Vanadium(V) complexes based on a bis(pyridine)-imine ligand (HL);
 synthesis and crystal structure of a dioxovanadium(V) complex involving a
 ligand cyclisation
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              659
_journal_paper_doi               10.1039/a809476d
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H12 N3 O3 V'
_chemical_formula_sum            'C18 H12 N3 O3 V'
_chemical_formula_weight         369.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0787(16)
_cell_length_b                   16.833(5)
_cell_length_c                   13.573(5)
_cell_measurement_temperature    150
_cell_volume                     1463.3(8)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6346
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   delref
_exptl_absorpt_process_details   PLATON/DELABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                1984
_reflns_number_total             3006
_reflns_threshold_expression     I>2sigma(i)
_cod_data_source_file            809476dsup1.cif
_cod_data_source_block           s1720a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7027205