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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234978.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_7234978
loop_
_publ_author_name
'Thakur, Snehasish'
'Drew, Michael G. B.'
'Franconetti, Antonio'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Stabilization of two conformers via intra- or inter-molecular hydrogen
 bonds in a dinuclear vanadium(v) complex with a pendant Schiff base:
 theoretical insight
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              35165
_journal_paper_doi               10.1039/C9RA07006K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C24 H32 Br2 N4 O10 V2'
_chemical_formula_weight         798.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0908(9)
_cell_length_b                   13.7330(10)
_cell_length_c                   21.1628(15)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.06
_cell_volume                     2932.7(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.504
_exptl_transmission_factor_min   0.140
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0457P)²+4.1816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2504
_reflns_number_total             3030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra07006k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7234978
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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
Br1 Br 0.45171(4) 0.23423(3) 0.14579(2) 0.04683(15) Uani 1 1 d . .
V1 V 0.60662(5) 0.48189(4) 0.44874(2) 0.02232(14) Uani 1 1 d . .
O1 O 0.4747(2) 0.47244(16) 0.38439(9) 0.0284(5) Uani 1 1 d . .
O3 O 0.5538(2) 0.58242(15) 0.48498(9) 0.0268(5) Uani 1 1 d . .
O4 O 0.3360(2) 0.53790(18) 0.28863(10) 0.0376(6) Uani 1 1 d . .
O2 O 0.7380(2) 0.51080(17) 0.40888(10) 0.0343(5) Uani 1 1 d . .
N1 N 0.7263(3) 0.4372(2) 0.52849(12) 0.0274(6) Uani 1 1 d . .
N2 N 0.6281(3) 0.32779(19) 0.43368(11) 0.0270(6) Uani 1 1 d . .
O5 O 1.0014(3) 0.4281(2) 0.59832(19) 0.0716(10) Uani 1 1 d . .
C11 C 0.4712(3) 0.4171(2) 0.33317(14) 0.0264(6) Uani 1 1 d . .
C6 C 0.5344(3) 0.3266(2) 0.32842(14) 0.0290(7) Uani 1 1 d . .
C9 C 0.3889(3) 0.3957(2) 0.22573(14) 0.0320(7) Uani 1 1 d . .
H9 H 0.339408 0.417618 0.191506 0.038 Uiso 1 1 calc R U
C5 C 0.6025(3) 0.2837(2) 0.38201(15) 0.0303(7) Uani 1 1 d . .
H5 H 0.629618 0.219167 0.378433 0.036 Uiso 1 1 calc R U
C10 C 0.3959(3) 0.4502(2) 0.28043(14) 0.0283(7) Uani 1 1 d . .
C8 C 0.4569(3) 0.3073(3) 0.22229(15) 0.0335(7) Uani 1 1 d . .
C7 C 0.5272(3) 0.2718(2) 0.27220(16) 0.0352(8) Uani 1 1 d . .
H7 H 0.569997 0.212035 0.269201 0.042 Uiso 1 1 calc R U
C3 C 0.7910(3) 0.3418(2) 0.51517(16) 0.0344(7) Uani 1 1 d . .
H3A H 0.824032 0.313642 0.554142 0.041 Uiso 1 1 calc R U
H3B H 0.865331 0.351114 0.486748 0.041 Uiso 1 1 calc R U
C4 C 0.6912(4) 0.2746(2) 0.48552(15) 0.0338(7) Uani 1 1 d . .
H4A H 0.734725 0.216570 0.469577 0.041 Uiso 1 1 calc R U
H4B H 0.625444 0.255035 0.516464 0.041 Uiso 1 1 calc R U
C1 C 0.8184(4) 0.5157(3) 0.54844(17) 0.0386(8) Uani 1 1 d . .
H1A H 0.767046 0.574360 0.555637 0.046 Uiso 1 1 calc R U
H1B H 0.878712 0.528872 0.513792 0.046 Uiso 1 1 calc R U
C12 C 0.2381(4) 0.5656(3) 0.24353(17) 0.0470(9) Uani 1 1 d . .
H12A H 0.203364 0.628529 0.254383 0.070 Uiso 1 1 calc R U
H12B H 0.277437 0.568393 0.202257 0.070 Uiso 1 1 calc R U
H12C H 0.167632 0.518694 0.243561 0.070 Uiso 1 1 calc R U
C2 C 0.8995(4) 0.4955(4) 0.6069(2) 0.0564(11) Uani 1 1 d . .
H2A H 0.937755 0.556264 0.621525 0.068 Uiso 1 1 calc R U
H2B H 0.840907 0.471796 0.639806 0.068 Uiso 1 1 calc R U
H1 H 0.677(3) 0.431(2) 0.5547(15) 0.020(9) Uiso 1 1 d . .
H5A H 1.089(7) 0.452(5) 0.591(3) 0.13(3) Uiso 1 1 d . .
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'
Br Br -0.2901 2.4595 '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
O2 V1 O3 107.36(11) . .
O2 V1 O1 102.47(11) . .
O3 V1 O1 99.28(10) . .
O2 V1 N2 94.68(11) . .
O3 V1 N2 156.23(10) . .
O1 V1 N2 84.12(9) . .
O2 V1 N1 91.08(11) . .
O3 V1 N1 93.14(10) . .
O1 V1 N1 157.85(10) . .
N2 V1 N1 77.31(10) . .
O2 V1 O3 168.51(10) . 5_666
O3 V1 O3 79.26(10) . 5_666
O1 V1 O3 85.34(9) . 5_666
N2 V1 O3 77.58(9) . 5_666
N1 V1 O3 79.01(9) . 5_666
O2 V1 V1 153.37(9) . 5_666
O3 V1 V1 47.32(7) . 5_666
O1 V1 V1 91.50(7) . 5_666
N2 V1 V1 109.38(7) . 5_666
N1 V1 V1 83.50(8) . 5_666
O3 V1 V1 31.94(5) 5_666 5_666
C11 O1 V1 129.91(19) . .
V1 O3 V1 100.74(10) . 5_666
C10 O4 C12 117.4(3) . .
C1 N1 C3 114.7(3) . .
C1 N1 V1 111.4(2) . .
C3 N1 V1 110.26(19) . .
C1 N1 H1 107(3) . .
C3 N1 H1 109(3) . .
V1 N1 H1 104(3) . .
C5 N2 C4 119.5(3) . .
C5 N2 V1 125.0(2) . .
C4 N2 V1 115.09(19) . .
C2 O5 H5A 118(4) . .
O1 C11 C6 123.8(3) . .
O1 C11 C10 118.2(3) . .
C6 C11 C10 118.0(3) . .
C11 C6 C7 120.7(3) . .
C11 C6 C5 121.4(3) . .
C7 C6 C5 117.8(3) . .
C10 C9 C8 119.3(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N2 C5 C6 124.9(3) . .
N2 C5 H5 117.6 . .
C6 C5 H5 117.6 . .
O4 C10 C9 124.4(3) . .
O4 C10 C11 114.8(3) . .
C9 C10 C11 120.8(3) . .
C7 C8 C9 121.8(3) . .
C7 C8 Br1 119.0(3) . .
C9 C8 Br1 119.3(2) . .
C8 C7 C6 119.3(3) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
N1 C3 C4 109.0(3) . .
N1 C3 H3A 109.9 . .
C4 C3 H3A 109.9 . .
N1 C3 H3B 109.9 . .
C4 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
N2 C4 C3 107.3(3) . .
N2 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
N2 C4 H4B 110.3 . .
C3 C4 H4B 110.3 . .
H4A C4 H4B 108.5 . .
N1 C1 C2 116.1(3) . .
N1 C1 H1A 108.3 . .
C2 C1 H1A 108.3 . .
N1 C1 H1B 108.3 . .
C2 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
O4 C12 H12A 109.5 . .
O4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O5 C2 C1 114.5(4) . .
O5 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
O5 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C8 1.906(3) .
V1 O2 1.621(2) .
V1 O3 1.667(2) .
V1 O1 1.909(2) .
V1 N2 2.151(3) .
V1 N1 2.164(3) .
V1 O3 2.317(2) 5_666
V1 V1 3.0960(10) 5_666
O1 C11 1.324(4) .
O4 C10 1.359(4) .
O4 C12 1.426(4) .
N1 C1 1.485(4) .
N1 C3 1.491(4) .
N1 H1 0.75(3) .
N2 C5 1.276(4) .
N2 C4 1.464(4) .
O5 C2 1.395(6) .
O5 H5A 0.96(7) .
C11 C6 1.400(4) .
C11 C10 1.424(4) .
C6 C7 1.410(4) .
C6 C5 1.452(4) .
C9 C10 1.380(4) .
C9 C8 1.396(5) .
C9 H9 0.9300 .
C5 H5 0.9300 .
C8 C7 1.363(5) .
C7 H7 0.9300 .
C3 C4 1.503(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C1 C2 1.509(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339126
