#------------------------------------------------------------------------------
#$Date: 2023-02-20 12:03:13 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712299.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_7712299
loop_
_publ_author_name
'Bhunia, Pradip'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Combined effects of the lewis acidity and electric field of proximal
 redox innocent metal ions on the redox potential of vanadyl Schiff base
 complexes: an experimental and theoretical study.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00024a
_journal_year                    2023
_chemical_formula_moiety         'C20 H22 N2 O5 V, 1.78(H2 O)'
_chemical_formula_sum            'C20 H25.56 N2 O6.78 V'
_chemical_formula_weight         453.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.233(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1320(15)
_cell_length_b                   19.209(2)
_cell_length_c                   10.8529(15)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.34
_cell_volume                     2038.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      132.19
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15069
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             947.2
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+3.0929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             4163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00024a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712299
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O52(0.78) H52A(0.78) H52B(0.78)
3.a Free rotating group:
 O52(H52A,H52B,O51,H51A,H51B)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C27(H27), C25(H25), C14(H14), C26(H26), C16(H16), C15(H15)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C), C2(H2A,H2B,H2C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.45855(4) 0.39549(2) 0.60397(4) 0.02124(16) Uani 1 1 d . . . . .
O30 O 0.49235(18) 0.48375(10) 0.69376(19) 0.0252(4) Uani 1 1 d . . . . .
O11 O 0.65251(18) 0.38673(10) 0.62714(19) 0.0269(4) Uani 1 1 d . . . . .
O31 O 0.5535(2) 0.55556(11) 0.90680(19) 0.0303(5) Uani 1 1 d . . . . .
O1 O 0.4055(2) 0.34524(10) 0.69823(19) 0.0309(5) Uani 1 1 d . . . . .
O41 O 0.9143(2) 0.38547(11) 0.7268(2) 0.0355(5) Uani 1 1 d . . . . .
N22 N 0.2939(2) 0.44342(11) 0.4821(2) 0.0234(5) Uani 1 1 d . . . . .
N19 N 0.4318(2) 0.33668(11) 0.4392(2) 0.0240(5) Uani 1 1 d . . . . .
C29 C 0.3961(3) 0.52557(13) 0.7141(3) 0.0231(5) Uani 1 1 d . . . . .
C24 C 0.2654(3) 0.53325(13) 0.6287(3) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.2280(3) 0.49603(14) 0.5101(3) 0.0256(6) Uani 1 1 d . . . . .
H23 H 0.148821 0.511182 0.447580 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7217(3) 0.33803(14) 0.5829(3) 0.0258(6) Uani 1 1 d . . . . .
C21 C 0.2514(3) 0.41599(15) 0.3512(3) 0.0270(6) Uani 1 1 d . . . . .
H21A H 0.298275 0.441750 0.295880 0.032 Uiso 1 1 calc R . . . .
H21B H 0.151481 0.421884 0.316070 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6632(3) 0.29176(14) 0.4830(3) 0.0276(6) Uani 1 1 d . . . . .
C28 C 0.4257(3) 0.56641(14) 0.8273(3) 0.0264(6) Uani 1 1 d . . . . .
C18 C 0.5220(3) 0.29625(14) 0.4119(3) 0.0270(6) Uani 1 1 d . . . . .
H18 H 0.492728 0.267166 0.339003 0.032 Uiso 1 1 calc R . . . .
C1 C 0.1961(3) 0.29611(15) 0.4161(3) 0.0297(6) Uani 1 1 d . . . . .
H1A H 0.226901 0.247560 0.423980 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.101623 0.298379 0.362944 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.200533 0.314907 0.501003 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.2886(3) 0.33905(15) 0.3540(3) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.8652(3) 0.33505(15) 0.6376(3) 0.0291(6) Uani 1 1 d . . . . .
C32 C 0.5861(3) 0.59160(17) 1.0270(3) 0.0368(7) Uani 1 1 d . . . . .
H32A H 0.585039 0.641922 1.011851 0.055 Uiso 1 1 calc GR . . . .
H32B H 0.677164 0.577510 1.077578 0.055 Uiso 1 1 calc GR . . . .
H32C H 0.518203 0.579972 1.073536 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.2769(3) 0.31437(16) 0.2178(3) 0.0321(6) Uani 1 1 d . . . . .
H2A H 0.346815 0.337431 0.184826 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.185928 0.325982 0.163529 0.048 Uiso 1 1 calc GR . . . .
H2C H 0.290257 0.263844 0.217694 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.3295(3) 0.61127(15) 0.8522(3) 0.0326(7) Uani 1 1 d . . . . .
H27 H 0.350733 0.637391 0.929272 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1693(3) 0.58072(15) 0.6553(3) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.082285 0.586110 0.596174 0.038 Uiso 1 1 calc R . . . .
C14 C 0.9439(3) 0.28526(16) 0.5974(3) 0.0344(7) Uani 1 1 d . . . . .
H14 H 1.039486 0.283069 0.635990 0.041 Uiso 1 1 calc R . . . .
C26 C 0.2012(3) 0.61875(17) 0.7656(3) 0.0368(7) Uani 1 1 d . . . . .
H26 H 0.136279 0.650252 0.783272 0.044 Uiso 1 1 calc R . . . .
C16 C 0.7470(3) 0.24224(15) 0.4421(3) 0.0334(7) Uani 1 1 d . . . . .
H16 H 0.707540 0.211656 0.373568 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8836(3) 0.23821(16) 0.5004(3) 0.0376(7) Uani 1 1 d . . . . .
H15 H 0.937829 0.203453 0.475086 0.045 Uiso 1 1 calc R . . . .
C42 C 1.0589(3) 0.39370(18) 0.7705(4) 0.0446(9) Uani 1 1 d . . . . .
H42A H 1.098851 0.352583 0.819827 0.067 Uiso 1 1 calc GR . . . .
H42B H 1.080052 0.435169 0.824709 0.067 Uiso 1 1 calc GR . . . .
H42C H 1.097211 0.399000 0.696985 0.067 Uiso 1 1 calc GR . . . .
O52 O 0.9685(3) 0.57600(15) 0.9296(3) 0.0578(9) Uani 0.78 1 d . . P . .
H52A H 1.048009 0.559707 0.970637 0.087 Uiso 0.78 1 d G . P . .
H52B H 0.914310 0.540101 0.918939 0.087 Uiso 0.78 1 d G . P . .
O51 O 0.7744(2) 0.45913(11) 0.8885(2) 0.0414(5) Uani 1 1 d G . . . .
H51A H 0.705426 0.487624 0.867226 0.062 Uiso 1 1 d G . . . .
H51B H 0.773342 0.437000 0.818323 0.062 Uiso 1 1 d G . . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O30 V1 N22 86.45(8) . . ?
O30 V1 N19 151.12(9) . . ?
O11 V1 O30 88.36(8) . . ?
O11 V1 N22 138.83(9) . . ?
O11 V1 N19 87.87(9) . . ?
O1 V1 O30 104.52(10) . . ?
O1 V1 O11 111.58(10) . . ?
O1 V1 N22 109.25(10) . . ?
O1 V1 N19 103.49(10) . . ?
N22 V1 N19 77.78(9) . . ?
C29 O30 V1 124.93(16) . . ?
C12 O11 V1 129.13(17) . . ?
C28 O31 C32 116.9(2) . . ?
C13 O41 C42 117.7(2) . . ?
C23 N22 V1 125.57(19) . . ?
C23 N22 C21 118.0(2) . . ?
C21 N22 V1 116.36(17) . . ?
C18 N19 V1 125.9(2) . . ?
C18 N19 C20 120.2(2) . . ?
C20 N19 V1 113.68(16) . . ?
O30 C29 C24 123.9(2) . . ?
O30 C29 C28 118.8(2) . . ?
C24 C29 C28 117.3(2) . . ?
C29 C24 C23 121.3(2) . . ?
C29 C24 C25 120.7(3) . . ?
C25 C24 C23 118.0(3) . . ?
N22 C23 C24 124.8(3) . . ?
N22 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
O11 C12 C17 124.5(2) . . ?
O11 C12 C13 117.1(3) . . ?
C17 C12 C13 118.4(2) . . ?
N22 C21 H21A 110.0 . . ?
N22 C21 H21B 110.0 . . ?
N22 C21 C20 108.7(2) . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C12 C17 C18 122.3(2) . . ?
C12 C17 C16 119.8(3) . . ?
C16 C17 C18 117.7(3) . . ?
O31 C28 C29 114.2(2) . . ?
O31 C28 C27 124.8(3) . . ?
C27 C28 C29 121.0(3) . . ?
N19 C18 C17 125.2(3) . . ?
N19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C1 H1A 109.5 . . ?
C20 C1 H1B 109.5 . . ?
C20 C1 H1C 109.5 . . ?
N19 C20 C21 103.6(2) . . ?
N19 C20 C1 108.4(2) . . ?
N19 C20 C2 113.8(2) . . ?
C21 C20 C1 110.8(2) . . ?
C21 C20 C2 109.0(2) . . ?
C2 C20 C1 111.0(2) . . ?
O41 C13 C12 114.2(2) . . ?
O41 C13 C14 125.4(3) . . ?
C14 C13 C12 120.4(3) . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
O31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C2 H2A 109.5 . . ?
C20 C2 H2B 109.5 . . ?
C20 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H52A O52 H52B 104.5 . . ?
H51A O51 H51B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O30 1.9406(19) . ?
V1 O11 1.9219(19) . ?
V1 O1 1.599(2) . ?
V1 N22 2.055(2) . ?
V1 N19 2.072(2) . ?
O30 C29 1.326(3) . ?
O11 C12 1.332(3) . ?
O31 C28 1.371(3) . ?
O31 C32 1.437(4) . ?
O41 C13 1.367(4) . ?
O41 C42 1.426(4) . ?
N22 C23 1.291(3) . ?
N22 C21 1.470(3) . ?
N19 C18 1.292(4) . ?
N19 C20 1.502(3) . ?
C29 C24 1.411(4) . ?
C29 C28 1.421(4) . ?
C24 C23 1.434(4) . ?
C24 C25 1.418(4) . ?
C23 H23 0.9500 . ?
C12 C17 1.406(4) . ?
C12 C13 1.420(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.524(4) . ?
C17 C18 1.439(4) . ?
C17 C16 1.422(4) . ?
C28 C27 1.380(4) . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C20 1.531(4) . ?
C20 C2 1.526(4) . ?
C13 C14 1.387(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.397(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(5) . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.364(5) . ?
C15 H15 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O52 H52A 0.8701 . ?
O52 H52B 0.8699 . ?
O51 H51A 0.8701 . ?
O51 H51B 0.8699 . ?
