(2,2'-Bipyridine)(pyridine-2,6-dicarboxylato)oxidovanadium(IV) ethanol monosolvate
Aghabozorg, Hossein; Tavakoli, Elnaz; Mirzaei, Masoud; Acta Crystallographica Section E 67 (2011) m248–m249; doi:10.1107/S1600536811002376

data_2229266
_publ_section_title
;
 (2,2'-Bipyridine)(pyridine-2,6-dicarboxylato)oxidovanadium(IV) ethanol
 monosolvate
;
_journal_coeditor_code           WM2448
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m248
_journal_page_last               m249
_journal_paper_doi               10.1107/S1600536811002376
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[V (C7 H3 N O4) O (C10 H8 N2)], C2 H6 O'
_chemical_formula_moiety         'C17 H11 N3 O5 V, C2 H6 O'
_chemical_formula_sum            'C19 H17 N3 O6 V'
_chemical_formula_weight         434.30
_chemical_name_systematic
;
(2,2'-Bipyridine)(pyridine-2,6-dicarboxylato)oxidovanadium(IV) ethanol
monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 97.247(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.246(2)
_cell_length_b                   11.2179(10)
_cell_length_c                   13.9440(16)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.68
_cell_volume                     3607.1(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS II Image Plate'
_diffrn_measurement_method       \w
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>MULABS</i> in <i>PLATON</i>; Spek, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                2124
_reflns_number_total             2959
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            wm2448.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229266
_cod_database_fobs_code          2229266