#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033049
loop_
_publ_author_name
'Maurya, Mannar R.'
'Chaudhary, Nikita'
'Avecilla, Fernando'
'Adão, Pedro'
'Costa Pessoa, João'
_publ_section_title
;
 Oxidovanadium(IV) and dioxidovanadium(V) complexes of hydrazones of
 2-benzoylpyridine and their catalytic applications.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1211
_journal_page_last               1232
_journal_paper_doi               10.1039/c4dt02474e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H13 N4 O3 V'
_chemical_formula_sum            'C18 H13 N4 O3 V'
_chemical_formula_weight         384.26
_chemical_name_systematic
; 
 ? 
;
_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                 110.765(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6312(5)
_cell_length_b                   8.2122(3)
_cell_length_c                   14.4503(5)
_cell_measurement_reflns_used    63735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.873
_cell_measurement_theta_min      5.691
_cell_volume                     1623.48(10)
_computing_cell_refinement
' SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'XL Version 2008/4 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_computing_structure_solution
'XS Version 2008/1 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122) '
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60921
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.055
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0698
_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)+(0.1294P)²+0.9086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                2965
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02474e2.cif
_cod_data_source_block           manar180
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033046--7033049.cif.
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7033049
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.42602(4) 0.06263(6) 0.39879(4) 0.0196(2) Uani 1 1 d .
O1 O 0.39152(15) 0.2530(2) 0.46281(16) 0.0221(5) Uani 1 1 d .
O2 O 0.54727(15) 0.0526(2) 0.44569(16) 0.0226(5) Uani 1 1 d .
O3 O 0.39668(16) 0.1342(3) 0.28791(16) 0.0254(5) Uani 1 1 d .
N1 N 0.39250(18) -0.1799(3) 0.34956(19) 0.0208(5) Uani 1 1 d .
N2 N 0.28328(18) 0.0132(3) 0.39894(18) 0.0202(5) Uani 1 1 d .
N3 N 0.23985(19) 0.1357(3) 0.4338(2) 0.0222(6) Uani 1 1 d .
N4 N 0.2179(2) 0.6579(3) 0.6037(2) 0.0309(7) Uani 1 1 d .
C1 C 0.3004(2) -0.2354(3) 0.3353(2) 0.0206(6) Uani 1 1 d .
C2 C 0.2371(2) -0.1185(4) 0.3610(2) 0.0202(6) Uani 1 1 d .
C3 C 0.3045(2) 0.2528(3) 0.4667(2) 0.0200(6) Uani 1 1 d .
C4 C 0.2752(2) 0.3938(4) 0.5147(2) 0.0217(6) Uani 1 1 d .
C5 C 0.3327(2) 0.5327(4) 0.5409(2) 0.0238(7) Uani 1 1 d .
H5 H 0.3913 0.5404 0.5296 0.029 Uiso 1 1 calc R
C6 C 0.3000(2) 0.6602(4) 0.5847(2) 0.0268(7) Uani 1 1 d .
H6 H 0.3385 0.7533 0.6018 0.032 Uiso 1 1 calc R
C7 C 0.1633(3) 0.5235(4) 0.5772(3) 0.0356(8) Uani 1 1 d .
H7 H 0.1050 0.5196 0.5894 0.043 Uiso 1 1 calc R
C8 C 0.1880(3) 0.3899(4) 0.5327(3) 0.0300(8) Uani 1 1 d .
H8 H 0.1472 0.2995 0.5152 0.036 Uiso 1 1 calc R
C9 C 0.1326(2) -0.1524(4) 0.3439(2) 0.0227(7) Uani 1 1 d .
C10 C 0.0725(2) -0.2122(4) 0.2520(2) 0.0257(7) Uani 1 1 d .
H10 H 0.0985 -0.2337 0.2032 0.031 Uiso 1 1 calc R
C11 C -0.0261(2) -0.2396(4) 0.2334(3) 0.0313(8) Uani 1 1 d .
H11 H -0.0662 -0.2795 0.1722 0.038 Uiso 1 1 calc R
C12 C -0.0644(2) -0.2074(4) 0.3060(3) 0.0340(8) Uani 1 1 d .
H12 H -0.1305 -0.2255 0.2936 0.041 Uiso 1 1 calc R
C13 C -0.0047(3) -0.1479(4) 0.3978(3) 0.0342(8) Uani 1 1 d .
H13 H -0.0309 -0.1265 0.4465 0.041 Uiso 1 1 calc R
C14 C 0.0929(2) -0.1207(4) 0.4167(2) 0.0255(7) Uani 1 1 d .
H14 H 0.1325 -0.0811 0.4781 0.031 Uiso 1 1 calc R
C15 C 0.2736(2) -0.3930(4) 0.3027(2) 0.0228(7) Uani 1 1 d .
H15 H 0.2117 -0.4314 0.2956 0.027 Uiso 1 1 calc R
C16 C 0.3388(2) -0.4925(4) 0.2808(2) 0.0267(7) Uani 1 1 d .
H16 H 0.3210 -0.5978 0.2578 0.032 Uiso 1 1 calc R
C17 C 0.4311(2) -0.4341(3) 0.2933(2) 0.0244(7) Uani 1 1 d .
H17 H 0.4761 -0.4991 0.2786 0.029 Uiso 1 1 calc R
C18 C 0.4551(2) -0.2770(4) 0.3283(2) 0.0229(7) Uani 1 1 d .
H18 H 0.5173 -0.2380 0.3373 0.028 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_site_symmetry_3
O3 V1 O2 107.01(11) .
O3 V1 O1 98.89(10) .
O2 V1 O1 105.19(10) .
O3 V1 N1 93.48(10) .
O2 V1 N1 100.21(10) .
O1 V1 N1 146.93(9) .
O3 V1 N2 98.89(11) .
O2 V1 N2 153.68(11) .
O1 V1 N2 74.70(9) .
N1 V1 N2 73.14(9) .
O3 V1 O2 174.22(10) 3_656
O2 V1 O2 78.32(10) 3_656
O1 V1 O2 81.57(8) 3_656
N1 V1 O2 83.23(9) 3_656
N2 V1 O2 75.63(8) 3_656
C3 O1 V1 116.03(18) .
V1 O2 V1 101.68(10) 3_656
C18 N1 C1 119.2(3) .
C18 N1 V1 123.1(2) .
C1 N1 V1 117.65(19) .
C2 N2 N3 121.8(3) .
C2 N2 V1 121.7(2) .
N3 N2 V1 116.19(18) .
C3 N3 N2 107.5(2) .
C6 N4 C7 116.5(3) .
N1 C1 C15 120.6(3) .
N1 C1 C2 114.8(3) .
C15 C1 C2 124.6(3) .
N2 C2 C1 111.9(3) .
N2 C2 C9 125.5(3) .
C1 C2 C9 122.6(3) .
O1 C3 N3 125.3(3) .
O1 C3 C4 118.0(3) .
N3 C3 C4 116.6(3) .
C5 C4 C8 118.4(3) .
C5 C4 C3 121.2(3) .
C8 C4 C3 120.3(3) .
C4 C5 C6 117.9(3) .
C4 C5 H5 121.0 .
C6 C5 H5 121.0 .
N4 C6 C5 124.5(3) .
N4 C6 H6 117.7 .
C5 C6 H6 117.7 .
N4 C7 C8 124.1(3) .
N4 C7 H7 118.0 .
C8 C7 H7 118.0 .
C7 C8 C4 118.5(3) .
C7 C8 H8 120.7 .
C4 C8 H8 120.7 .
C14 C9 C10 119.4(3) .
C14 C9 C2 121.2(3) .
C10 C9 C2 119.3(3) .
C11 C10 C9 120.2(3) .
C11 C10 H10 119.9 .
C9 C10 H10 119.9 .
C12 C11 C10 119.7(3) .
C12 C11 H11 120.1 .
C10 C11 H11 120.1 .
C11 C12 C13 120.3(3) .
C11 C12 H12 119.9 .
C13 C12 H12 119.9 .
C14 C13 C12 120.3(3) .
C14 C13 H13 119.9 .
C12 C13 H13 119.9 .
C13 C14 C9 120.1(3) .
C13 C14 H14 120.0 .
C9 C14 H14 120.0 .
C16 C15 C1 119.8(3) .
C16 C15 H15 120.1 .
C1 C15 H15 120.1 .
C15 C16 C17 119.3(3) .
C15 C16 H16 120.4 .
C17 C16 H16 120.4 .
C16 C17 C18 118.7(3) .
C16 C17 H17 120.6 .
C18 C17 H17 120.6 .
N1 C18 C17 122.4(3) .
N1 C18 H18 118.8 .
C17 C18 H18 118.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O3 1.615(2) .
V1 O2 1.662(2) .
V1 O1 1.972(2) .
V1 N1 2.113(3) .
V1 N2 2.128(3) .
V1 O2 2.340(2) 3_656
O1 C3 1.294(4) .
O2 V1 2.340(2) 3_656
N1 C18 1.330(4) .
N1 C1 1.367(4) .
N2 C2 1.290(4) .
N2 N3 1.377(3) .
N3 C3 1.314(4) .
N4 C6 1.325(4) .
N4 C7 1.336(5) .
C1 C15 1.386(4) .
C1 C2 1.471(4) .
C2 C9 1.485(4) .
C3 C4 1.489(4) .
C4 C5 1.389(4) .
C4 C8 1.389(4) .
C5 C6 1.393(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.383(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.395(4) .
C9 C10 1.396(4) .
C10 C11 1.389(4) .
C10 H10 0.9300 .
C11 C12 1.379(5) .
C11 H11 0.9300 .
C12 C13 1.393(5) .
C12 H12 0.9300 .
C13 C14 1.373(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.375(4) .
C15 H15 0.9300 .
C16 C17 1.382(5) .
C16 H16 0.9300 .
C17 C18 1.385(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 V1 O1 C3 93.6(2) . .
O2 V1 O1 C3 -155.9(2) . .
N1 V1 O1 C3 -17.0(3) . .
N2 V1 O1 C3 -3.2(2) . .
O2 V1 O1 C3 -80.5(2) 3_656 .
O3 V1 O2 V1 -177.69(10) . 3_656
O1 V1 O2 V1 77.80(10) . 3_656
N1 V1 O2 V1 -80.82(10) . 3_656
N2 V1 O2 V1 -8.3(3) . 3_656
O2 V1 O2 V1 0.0 3_656 3_656
O3 V1 N1 C18 84.4(3) . .
O2 V1 N1 C18 -23.6(3) . .
O1 V1 N1 C18 -163.4(2) . .
N2 V1 N1 C18 -177.3(3) . .
O2 V1 N1 C18 -100.3(2) 3_656 .
O3 V1 N1 C1 -92.8(2) . .
O2 V1 N1 C1 159.2(2) . .
O1 V1 N1 C1 19.4(3) . .
N2 V1 N1 C1 5.5(2) . .
O2 V1 N1 C1 82.4(2) 3_656 .
O3 V1 N2 C2 82.3(2) . .
O2 V1 N2 C2 -87.4(3) . .
O1 V1 N2 C2 179.2(3) . .
N1 V1 N2 C2 -8.6(2) . .
O2 V1 N2 C2 -95.8(2) 3_656 .
O3 V1 N2 N3 -92.2(2) . .
O2 V1 N2 N3 98.1(3) . .
O1 V1 N2 N3 4.69(19) . .
N1 V1 N2 N3 176.9(2) . .
O2 V1 N2 N3 89.7(2) 3_656 .
C2 N2 N3 C3 -179.5(3) . .
V1 N2 N3 C3 -5.0(3) . .
C18 N1 C1 C15 2.4(4) . .
V1 N1 C1 C15 179.7(2) . .
C18 N1 C1 C2 -180.0(3) . .
V1 N1 C1 C2 -2.6(3) . .
N3 N2 C2 C1 -176.2(2) . .
V1 N2 C2 C1 9.7(3) . .
N3 N2 C2 C9 4.0(5) . .
V1 N2 C2 C9 -170.2(2) . .
N1 C1 C2 N2 -4.3(4) . .
C15 C1 C2 N2 173.3(3) . .
N1 C1 C2 C9 175.5(3) . .
C15 C1 C2 C9 -6.9(5) . .
V1 O1 C3 N3 1.6(4) . .
V1 O1 C3 C4 179.8(2) . .
N2 N3 C3 O1 2.4(4) . .
N2 N3 C3 C4 -175.8(2) . .
O1 C3 C4 C5 9.8(4) . .
N3 C3 C4 C5 -171.9(3) . .
O1 C3 C4 C8 -171.4(3) . .
N3 C3 C4 C8 6.9(4) . .
C8 C4 C5 C6 0.6(5) . .
C3 C4 C5 C6 179.4(3) . .
C7 N4 C6 C5 -0.9(5) . .
C4 C5 C6 N4 0.4(5) . .
C6 N4 C7 C8 0.5(6) . .
N4 C7 C8 C4 0.5(6) . .
C5 C4 C8 C7 -1.0(5) . .
C3 C4 C8 C7 -179.8(3) . .
N2 C2 C9 C14 -46.1(5) . .
C1 C2 C9 C14 134.1(3) . .
N2 C2 C9 C10 131.8(3) . .
C1 C2 C9 C10 -48.0(4) . .
C14 C9 C10 C11 0.1(4) . .
C2 C9 C10 C11 -177.9(3) . .
C9 C10 C11 C12 0.0(5) . .
C10 C11 C12 C13 -0.1(5) . .
C11 C12 C13 C14 0.0(5) . .
C12 C13 C14 C9 0.1(5) . .
C10 C9 C14 C13 -0.2(5) . .
C2 C9 C14 C13 177.7(3) . .
N1 C1 C15 C16 -2.5(4) . .
C2 C1 C15 C16 -179.9(3) . .
C1 C15 C16 C17 1.1(5) . .
C15 C16 C17 C18 0.4(5) . .
C1 N1 C18 C17 -0.9(5) . .
V1 N1 C18 C17 -178.0(2) . .
C16 C17 C18 N1 -0.5(5) . .
