#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/31/2223149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223149
loop_
_publ_author_name
'Guo, Zhenghua'
'Li, Lianzhi'
'Wang, Chengyuan'
'Xu, Tao'
'Li, Jinghong'
_publ_section_title
(Methoxo-κO)oxidobis(quinolin-8-olato-κ²N,O)vanadium(V)
_journal_coeditor_code           LH2870
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1075
_journal_paper_doi               10.1107/S1600536809031560
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[V (C9 H6 N O)2 (CH3 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
(Methoxo-κO)oxidobis(quinolin-8-olato-κ²N,O)vanadium(V)
_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'
_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                 110.5600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0405(16)
_cell_length_b                   8.00190(10)
_cell_length_c                   15.5920(18)
_cell_measurement_reflns_used    1311
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.67
_cell_volume                     1640.2(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7660
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                1378
_reflns_number_total             2893
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2870.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223149
_cod_database_fobs_code          2223149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.26796(9) 0.67329(14) 0.24257(8) 0.0458(5) Uani d . 1 . .
N N1 0.3527(4) 0.4493(6) 0.3065(4) 0.0403(13) Uani d . 1 . .
N N2 0.1379(4) 0.4855(6) 0.1896(4) 0.0446(14) Uani d . 1 . .
O O1 0.2435(3) 0.6607(6) 0.3552(3) 0.0536(13) Uani d . 1 . .
O O2 0.2803(3) 0.5922(6) 0.1345(3) 0.0479(12) Uani d . 1 . .
O O3 0.1746(3) 0.8276(6) 0.2010(4) 0.0592(14) Uani d . 1 . .
O O4 0.3700(3) 0.7827(5) 0.2732(3) 0.0522(13) Uani d . 1 . .
C C1 0.4069(5) 0.3432(8) 0.2784(5) 0.0504(18) Uani d . 1 . .
H H1 0.4035 0.3502 0.2178 0.060 Uiso calc R 1 . .
C C2 0.4686(5) 0.2221(9) 0.3334(6) 0.059(2) Uani d . 1 . .
H H2 0.5043 0.1480 0.3100 0.071 Uiso calc R 1 . .
C C3 0.4762(5) 0.2133(8) 0.4233(6) 0.058(2) Uani d . 1 . .
H H3 0.5189 0.1345 0.4618 0.069 Uiso calc R 1 . .
C C4 0.4199(5) 0.3227(8) 0.4578(5) 0.0426(16) Uani d . 1 . .
C C5 0.3577(5) 0.4370(7) 0.3952(4) 0.0370(15) Uani d . 1 . .
C C6 0.2987(5) 0.5570(8) 0.4210(5) 0.0427(17) Uani d . 1 . .
C C7 0.3040(5) 0.5595(9) 0.5099(4) 0.0522(19) Uani d . 1 . .
H H7 0.2661 0.6366 0.5292 0.063 Uiso calc R 1 . .
C C8 0.3665(6) 0.4458(10) 0.5716(5) 0.060(2) Uani d . 1 . .
H H8 0.3695 0.4498 0.6321 0.072 Uiso calc R 1 . .
C C9 0.4238(5) 0.3288(9) 0.5485(5) 0.056(2) Uani d . 1 . .
H H9 0.4646 0.2549 0.5921 0.067 Uiso calc R 1 . .
C C10 0.0644(5) 0.4382(8) 0.2193(6) 0.061(2) Uani d . 1 . .
H H10 0.0650 0.4782 0.2755 0.073 Uiso calc R 1 . .
C C11 -0.0131(6) 0.3317(10) 0.1701(8) 0.078(3) Uani d . 1 . .
H H11 -0.0625 0.3005 0.1940 0.094 Uiso calc R 1 . .
C C12 -0.0177(6) 0.2729(10) 0.0881(8) 0.081(3) Uani d . 1 . .
H H12 -0.0704 0.2023 0.0550 0.097 Uiso calc R 1 . .
C C13 0.0588(6) 0.3196(9) 0.0526(6) 0.061(2) Uani d . 1 . .
C C14 0.1326(5) 0.4281(8) 0.1072(5) 0.0467(18) Uani d . 1 . .
C C15 0.2132(5) 0.4850(8) 0.0794(5) 0.0440(17) Uani d . 1 . .
C C16 0.2162(6) 0.4307(9) -0.0033(5) 0.058(2) Uani d . 1 . .
H H16 0.2679 0.4669 -0.0232 0.070 Uiso calc R 1 . .
C C17 0.1425(8) 0.3222(11) -0.0570(6) 0.078(3) Uani d . 1 . .
H H17 0.1458 0.2859 -0.1125 0.094 Uiso calc R 1 . .
C C18 0.0657(7) 0.2675(9) -0.0307(7) 0.076(3) Uani d . 1 . .
H H18 0.0172 0.1948 -0.0683 0.092 Uiso calc R 1 . .
C C19 0.1912(6) 1.0013(10) 0.2138(7) 0.088(3) Uani d . 1 . .
H H19A 0.1692 1.0385 0.2623 0.132 Uiso calc R 1 . .
H H19B 0.1534 1.0588 0.1582 0.132 Uiso calc R 1 . .
H H19C 0.2624 1.0246 0.2295 0.132 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 V1 O3 . . 101.5(2) ?
O4 V1 O2 . . 95.9(2) ?
O3 V1 O2 . . 101.9(2) y
O4 V1 O1 . . 100.7(2) ?
O3 V1 O1 . . 91.4(2) y
O2 V1 O1 . . 156.3(2) y
O4 V1 N1 . . 91.5(2) ?
O3 V1 N1 . . 164.3(2) y
O2 V1 N1 . . 85.35(19) y
O1 V1 N1 . . 77.40(19) y
O4 V1 N2 . . 170.1(2) y
O3 V1 N2 . . 86.0(2) ?
O2 V1 N2 . . 76.2(2) ?
O1 V1 N2 . . 85.3(2) ?
N1 V1 N2 . . 82.15(19) ?
C1 N1 C5 . . 117.5(6) ?
C1 N1 V1 . . 131.5(5) ?
C5 N1 V1 . . 110.4(4) ?
C10 N2 C14 . . 116.6(6) ?
C10 N2 V1 . . 133.1(5) ?
C14 N2 V1 . . 109.9(4) ?
C6 O1 V1 . . 119.8(4) ?
C15 O2 V1 . . 122.2(4) ?
C19 O3 V1 . . 125.2(5) ?
N1 C1 C2 . . 123.9(7) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 118.6(6) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C2 C3 C4 . . 120.5(7) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C9 C4 C5 . . 118.5(6) ?
C9 C4 C3 . . 125.5(7) ?
C5 C4 C3 . . 115.9(6) ?
N1 C5 C4 . . 123.6(6) ?
N1 C5 C6 . . 114.3(6) ?
C4 C5 C6 . . 122.0(6) ?
O1 C6 C7 . . 125.6(6) ?
O1 C6 C5 . . 116.3(6) ?
C7 C6 C5 . . 118.1(6) ?
C6 C7 C8 . . 119.4(7) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
C9 C8 C7 . . 123.7(7) ?
C9 C8 H8 . . 118.1 ?
C7 C8 H8 . . 118.1 ?
C8 C9 C4 . . 118.3(7) ?
C8 C9 H9 . . 120.8 ?
C4 C9 H9 . . 120.8 ?
N2 C10 C11 . . 122.6(8) ?
N2 C10 H10 . . 118.7 ?
C11 C10 H10 . . 118.7 ?
C12 C11 C10 . . 120.8(8) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C13 . . 119.2(8) ?
C11 C12 H12 . . 120.4 ?
C13 C12 H12 . . 120.4 ?
C14 C13 C18 . . 118.4(8) ?
C14 C13 C12 . . 115.4(8) ?
C18 C13 C12 . . 126.2(9) ?
N2 C14 C13 . . 125.4(7) ?
N2 C14 C15 . . 113.6(6) ?
C13 C14 C15 . . 121.0(8) ?
O2 C15 C16 . . 123.9(6) ?
O2 C15 C14 . . 117.8(6) ?
C16 C15 C14 . . 118.3(7) ?
C15 C16 C17 . . 120.1(8) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C18 C17 C16 . . 121.7(8) ?
C18 C17 H17 . . 119.1 ?
C16 C17 H17 . . 119.1 ?
C17 C18 C13 . . 120.4(8) ?
C17 C18 H18 . . 119.8 ?
C13 C18 H18 . . 119.8 ?
O3 C19 H19A . . 109.5 ?
O3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O3 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O4 . 1.602(4) ?
V1 O3 . 1.752(5) ?
V1 O2 . 1.870(5) ?
V1 O1 . 1.907(5) ?
V1 N1 . 2.188(5) ?
V1 N2 . 2.284(6) ?
N1 C1 . 1.314(7) ?
N1 C5 . 1.364(7) ?
N2 C10 . 1.326(8) ?
N2 C14 . 1.342(8) ?
O1 C6 . 1.335(7) ?
O2 C15 . 1.339(8) ?
O3 C19 . 1.412(9) ?
C1 C2 . 1.380(9) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.369(10) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.408(9) ?
C3 H3 . 0.9300 ?
C4 C9 . 1.397(9) ?
C4 C5 . 1.397(8) ?
C5 C6 . 1.416(8) ?
C6 C7 . 1.362(8) ?
C7 C8 . 1.390(9) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.363(9) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.383(11) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.341(12) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.421(12) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.390(10) ?
C13 C18 . 1.400(12) ?
C14 C15 . 1.422(9) ?
C15 C16 . 1.375(9) ?
C16 C17 . 1.385(11) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.353(12) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9 H9 O4 3_666 0.93 2.54 3.355(8) 145.8
C19 H19B Cg 1_565 0.96 2.84 3.520(9) 128
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 V1 N1 C1 . . . . -80.2(6) ?
O3 V1 N1 C1 . . . . 133.7(9) ?
O2 V1 N1 C1 . . . . 15.5(6) ?
O1 V1 N1 C1 . . . . 179.1(6) ?
N2 V1 N1 C1 . . . . 92.2(6) ?
O4 V1 N1 C5 . . . . 90.4(4) ?
O3 V1 N1 C5 . . . . -55.8(10) ?
O2 V1 N1 C5 . . . . -173.9(4) ?
O1 V1 N1 C5 . . . . -10.3(4) ?
N2 V1 N1 C5 . . . . -97.2(4) ?
O3 V1 N2 C10 . . . . -74.5(6) ?
O2 V1 N2 C10 . . . . -177.7(6) ?
O1 V1 N2 C10 . . . . 17.3(6) ?
N1 V1 N2 C10 . . . . 95.2(6) ?
O3 V1 N2 C14 . . . . 97.8(4) ?
O2 V1 N2 C14 . . . . -5.4(4) ?
O1 V1 N2 C14 . . . . -170.4(4) ?
N1 V1 N2 C14 . . . . -92.5(4) ?
O4 V1 O1 C6 . . . . -76.6(5) ?
O3 V1 O1 C6 . . . . -178.6(5) ?
O2 V1 O1 C6 . . . . 56.9(7) ?
N1 V1 O1 C6 . . . . 12.6(4) ?
N2 V1 O1 C6 . . . . 95.6(5) ?
O4 V1 O2 C15 . . . . 178.2(5) ?
O3 V1 O2 C15 . . . . -78.7(5) ?
O1 V1 O2 C15 . . . . 44.0(7) ?
N1 V1 O2 C15 . . . . 87.2(5) ?
N2 V1 O2 C15 . . . . 4.1(4) ?
O4 V1 O3 C19 . . . . -12.4(7) ?
O2 V1 O3 C19 . . . . -111.0(6) ?
O1 V1 O3 C19 . . . . 88.8(6) ?
N1 V1 O3 C19 . . . . 132.9(8) ?
N2 V1 O3 C19 . . . . 174.0(6) ?
C5 N1 C1 C2 . . . . -0.5(10) ?
V1 N1 C1 C2 . . . . 169.5(5) ?
N1 C1 C2 C3 . . . . -1.6(11) ?
C1 C2 C3 C4 . . . . 1.8(11) ?
C2 C3 C4 C9 . . . . -177.9(7) ?
C2 C3 C4 C5 . . . . 0.0(9) ?
C1 N1 C5 C4 . . . . 2.5(9) ?
V1 N1 C5 C4 . . . . -169.6(5) ?
C1 N1 C5 C6 . . . . 179.0(6) ?
V1 N1 C5 C6 . . . . 6.9(6) ?
C9 C4 C5 N1 . . . . 175.8(6) ?
C3 C4 C5 N1 . . . . -2.3(9) ?
C9 C4 C5 C6 . . . . -0.4(9) ?
C3 C4 C5 C6 . . . . -178.5(6) ?
V1 O1 C6 C7 . . . . 165.8(5) ?
V1 O1 C6 C5 . . . . -12.9(7) ?
N1 C5 C6 O1 . . . . 2.5(8) ?
C4 C5 C6 O1 . . . . 179.1(5) ?
N1 C5 C6 C7 . . . . -176.3(6) ?
C4 C5 C6 C7 . . . . 0.3(9) ?
O1 C6 C7 C8 . . . . -178.6(6) ?
C5 C6 C7 C8 . . . . 0.1(10) ?
C6 C7 C8 C9 . . . . -0.3(11) ?
C7 C8 C9 C4 . . . . 0.2(11) ?
C5 C4 C9 C8 . . . . 0.2(10) ?
C3 C4 C9 C8 . . . . 178.1(6) ?
C14 N2 C10 C11 . . . . 1.6(10) ?
V1 N2 C10 C11 . . . . 173.5(5) ?
N2 C10 C11 C12 . . . . -1.0(12) ?
C10 C11 C12 C13 . . . . 0.8(12) ?
C11 C12 C13 C14 . . . . -1.3(11) ?
C11 C12 C13 C18 . . . . 179.0(8) ?
C10 N2 C14 C13 . . . . -2.3(9) ?
V1 N2 C14 C13 . . . . -176.0(5) ?
C10 N2 C14 C15 . . . . 179.5(5) ?
V1 N2 C14 C15 . . . . 5.8(6) ?
C18 C13 C14 N2 . . . . -178.1(6) ?
C12 C13 C14 N2 . . . . 2.1(10) ?
C18 C13 C14 C15 . . . . 0.0(10) ?
C12 C13 C14 C15 . . . . -179.8(6) ?
V1 O2 C15 C16 . . . . 175.9(5) ?
V1 O2 C15 C14 . . . . -2.3(8) ?
N2 C14 C15 O2 . . . . -3.1(8) ?
C13 C14 C15 O2 . . . . 178.6(6) ?
N2 C14 C15 C16 . . . . 178.6(6) ?
C13 C14 C15 C16 . . . . 0.3(10) ?
O2 C15 C16 C17 . . . . -178.7(6) ?
C14 C15 C16 C17 . . . . -0.5(10) ?
C15 C16 C17 C18 . . . . 0.4(12) ?
C16 C17 C18 C13 . . . . -0.1(13) ?
C14 C13 C18 C17 . . . . -0.1(11) ?
C12 C13 C18 C17 . . . . 179.6(8) ?
