Methoxyoxobis(quinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)vanadium(V)
Nica, Simona; Buchholz, Axel; Görls, Helmar; Plass, Winfried; Acta Crystallographica Section E 63 (2007) m1450–m1452; doi:10.1107/S1600536807016339

data_2213125
_publ_section_title
;
 Methoxyoxobis(quinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)vanadium(V)
;
_journal_coeditor_code           BH2094
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1450
_journal_page_last               m1452
_journal_paper_doi               10.1107/S1600536807016339
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[V (C9 H6 N O)2 (C H3 O) O]'
_chemical_formula_moiety         'C19 H15 N2 O4 V'
_chemical_formula_sum            'C19 H15 N2 O4 V'
_chemical_formula_weight         386.27
_chemical_name_systematic
;
Methoxyoxobis(quinolin-8-olato-\k^2^N,O)vanadium(V)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.8807(13)
_cell_length_b                   9.6542(2)
_cell_length_c                   14.2788(4)
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.69
_cell_volume                     6630.2(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23067
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0441P)^2^+9.6255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5539
_reflns_number_total             7592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213125
_cod_database_fobs_code          2213125