#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215156.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_7215156
loop_
_publ_author_name
'Chen, Chen'
'Sun, Qiao'
'Ren, Dong-Xue'
'Zhang, Rui'
'Bai, Feng-Ying'
'Xing, Yong-Heng'
'Shi, Zhan'
_publ_section_title
;
 Bromoperoxidase mimic as catalysts for oxidative bromination---synthesis,
 structures and properties of the diversified oxidation state of
 vanadium(iii, iv and v) complexes with pincer N-heterocycle ligands
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5561
_journal_paper_doi               10.1039/c3ce40410b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C40 H52 N16 O14 V2'
_chemical_formula_weight         1082.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.215(2)
_cell_angle_beta                 84.303(2)
_cell_angle_gamma                81.998(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3562(10)
_cell_length_b                   11.9681(12)
_cell_length_c                   11.9868(12)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.20
_cell_volume                     1152.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5645
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0507
_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)+(0.0670P)²+1.2136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3062
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40410b.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
H1WB H 0.531(8) 0.859(7) 0.447(7) 0.11(3) Uiso 1 1 d .
V1 V 0.14374(6) 0.43096(5) 0.21811(6) 0.02291(18) Uani 1 1 d .
C8 C -0.0229(4) 0.6168(3) 0.3054(3) 0.0232(7) Uani 1 1 d .
C15 C 0.0277(4) 0.8152(3) 0.2521(3) 0.0263(8) Uani 1 1 d .
C16 C 0.0379(3) 0.5620(3) -0.0355(3) 0.0227(7) Uani 1 1 d .
C17 C 0.1922(4) 0.6809(3) 0.2146(3) 0.0227(7) Uani 1 1 d .
C18 C -0.1363(4) 0.3170(3) 0.4208(3) 0.0276(8) Uani 1 1 d .
C19 C -0.2335(4) 0.4912(3) 0.4346(3) 0.0260(8) Uani 1 1 d .
C20 C 0.4920(4) 0.4994(4) 0.1745(3) 0.0291(8) Uani 1 1 d .
C21 C 0.2898(4) 0.1808(4) 0.3547(4) 0.0345(9) Uani 1 1 d .
C22 C -0.2533(4) 0.3659(3) 0.4732(3) 0.0293(8) Uani 1 1 d .
H22A H -0.3316 0.3196 0.5267 0.035 Uiso 1 1 d R
C23 C 0.3127(4) 0.2189(4) 0.2116(4) 0.0314(8) Uani 1 1 d .
C24 C 0.0913(4) 1.0279(3) 0.1930(4) 0.0336(9) Uani 1 1 d .
H24A H 0.1861 0.9848 0.2246 0.040 Uiso 1 1 calc R
H24B H 0.0628 1.0866 0.2269 0.040 Uiso 1 1 calc R
C25 C -0.1125(4) 0.1839(3) 0.4353(4) 0.0366(9) Uani 1 1 d .
H25A H -0.0248 0.1760 0.3897 0.055 Uiso 1 1 d R
H25B H -0.1055 0.1205 0.5247 0.055 Uiso 1 1 d R
H25C H -0.1923 0.1703 0.4004 0.055 Uiso 1 1 d R
C26 C 0.4556(4) 0.7011(3) 0.1438(3) 0.0299(8) Uani 1 1 d .
C27 C 0.5580(4) 0.6114(4) 0.1407(4) 0.0359(9) Uani 1 1 d .
H27A H 0.6587 0.6218 0.1191 0.043 Uiso 1 1 d R
C28 C 0.1019(5) 1.1061(4) 0.0472(4) 0.0455(11) Uani 1 1 d .
H28A H 0.1711 1.1675 0.0217 0.068 Uiso 1 1 calc R
H28B H 0.0092 1.1513 0.0151 0.068 Uiso 1 1 calc R
H28C H 0.1320 1.0490 0.0127 0.068 Uiso 1 1 calc R
C29 C -0.3222(4) 0.5903(4) 0.4602(4) 0.0357(9) Uani 1 1 d .
H29A H -0.2774 0.6694 0.4176 0.054 Uiso 1 1 calc R
H29B H -0.3291 0.5595 0.5511 0.054 Uiso 1 1 calc R
H29C H -0.4172 0.6057 0.4283 0.054 Uiso 1 1 calc R
C30 C 0.5663(4) 0.3773(4) 0.1840(5) 0.0448(11) Uani 1 1 d .
H30A H 0.4973 0.3160 0.2087 0.067 Uiso 1 1 calc R
H30B H 0.6390 0.3425 0.2473 0.067 Uiso 1 1 calc R
H30C H 0.6108 0.3944 0.1021 0.067 Uiso 1 1 calc R
C32 C -0.1554(5) 0.9609(4) 0.2897(4) 0.0428(11) Uani 1 1 d .
H32A H -0.1427 0.9814 0.3566 0.051 Uiso 1 1 calc R
H32B H -0.2078 0.8851 0.3277 0.051 Uiso 1 1 calc R
C34 C 0.4688(5) 0.8351(4) 0.1173(5) 0.0472(11) Uani 1 1 d .
H34A H 0.5674 0.8536 0.0940 0.071 Uiso 1 1 calc R
H34B H 0.4395 0.8418 0.1930 0.071 Uiso 1 1 calc R
H34C H 0.4081 0.8959 0.0480 0.071 Uiso 1 1 calc R
C35 C -0.2436(6) 1.0719(6) 0.1868(6) 0.0792(18) Uani 1 1 d .
H35A H -0.3352 1.0873 0.2232 0.119 Uiso 1 1 calc R
H35B H -0.2587 1.0516 0.1210 0.119 Uiso 1 1 calc R
H35C H -0.1936 1.1480 0.1500 0.119 Uiso 1 1 calc R
O1 O -0.0195(3) 0.3715(2) 0.1536(2) 0.0296(6) Uani 1 1 d .
O1W O 0.4834(5) 0.8660(4) 0.3942(5) 0.0749(12) Uani 1 1 d .
H1WA H 0.4178 0.9192 0.4012 0.112 Uiso 1 1 d R
O2 O 0.1111(3) 0.5850(2) 0.0314(2) 0.0278(6) Uani 1 1 d .
O3 O 0.2581(3) 0.3363(2) 0.1352(2) 0.0343(6) Uani 1 1 d .
O4 O 0.2181(3) 0.2711(2) 0.3735(2) 0.0317(6) Uani 1 1 d .
O5 O 0.3769(3) 0.1442(3) 0.1788(3) 0.0444(7) Uani 1 1 d .
O6 O 0.3374(4) 0.0756(3) 0.4388(3) 0.0725(11) Uani 1 1 d .
N1 N 0.1029(3) 0.5886(3) 0.2561(3) 0.0241(6) Uani 1 1 d .
N2 N 0.1634(3) 0.7941(3) 0.2082(3) 0.0267(7) Uani 1 1 d .
N3 N -0.0692(3) 0.7241(3) 0.3063(3) 0.0272(7) Uani 1 1 d .
N4 N -0.1068(3) 0.5137(3) 0.3607(3) 0.0253(6) Uani 1 1 d .
N5 N -0.0464(3) 0.4050(3) 0.3532(3) 0.0259(7) Uani 1 1 d .
N6 N 0.3283(3) 0.6432(3) 0.1798(3) 0.0259(7) Uani 1 1 d .
N7 N 0.3506(3) 0.5177(3) 0.1982(3) 0.0260(7) Uani 1 1 d .
N8 N -0.0120(3) 0.9299(3) 0.2426(3) 0.0300(7) Uani 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'
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
O4 V1 O3 79.97(10) . .
O4 V1 O2 165.19(10) . .
O3 V1 O2 86.26(10) . .
O4 V1 O1 104.53(10) . .
O3 V1 O1 77.34(10) . .
O2 V1 O1 77.44(9) . .
O4 V1 N1 110.30(11) . .
O3 V1 N1 152.20(11) . .
O2 V1 N1 79.81(10) . .
O1 V1 N1 122.03(10) . .
O4 V1 N5 79.96(10) . .
O3 V1 N5 138.58(11) . .
O2 V1 N5 114.34(10) . .
O1 V1 N5 73.22(10) . .
N1 V1 N5 69.20(10) . .
O4 V1 N7 89.62(11) . .
O3 V1 N7 85.10(10) . .
O2 V1 N7 83.76(10) . .
O1 V1 N7 154.94(10) . .
N1 V1 N7 69.64(10) . .
N5 V1 N7 130.47(10) . .
N3 C8 N1 127.9(3) . .
N3 C8 N4 120.4(3) . .
N1 C8 N4 111.8(3) . .
N8 C15 N2 117.8(3) . .
N8 C15 N3 118.2(3) . .
N2 C15 N3 123.9(3) . .
O1 C16 O2 127.4(3) 2_565 .
O1 C16 C16 116.2(4) 2_565 2_565
O2 C16 C16 116.4(4) . 2_565
N2 C17 N1 127.0(3) . .
N2 C17 N6 120.8(3) . .
N1 C17 N6 112.2(3) . .
N5 C18 C22 111.2(3) . .
N5 C18 C25 122.3(3) . .
C22 C18 C25 126.5(3) . .
C22 C19 N4 105.3(3) . .
C22 C19 C29 131.1(3) . .
N4 C19 C29 123.7(3) . .
N7 C20 C27 110.3(3) . .
N7 C20 C30 123.9(3) . .
C27 C20 C30 125.8(3) . .
O6 C21 O4 125.1(4) . .
O6 C21 C23 121.3(3) . .
O4 C21 C23 113.6(3) . .
C19 C22 C18 107.1(3) . .
C19 C22 H22A 126.5 . .
C18 C22 H22A 126.4 . .
O5 C23 O3 126.0(4) . .
O5 C23 C21 121.3(4) . .
O3 C23 C21 112.8(3) . .
N8 C24 C28 113.9(3) . .
N8 C24 H24A 108.8 . .
C28 C24 H24A 108.8 . .
N8 C24 H24B 108.8 . .
C28 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C18 C25 H25A 109.5 . .
C18 C25 H25B 109.6 . .
H25A C25 H25B 109.5 . .
C18 C25 H25C 109.3 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 N6 105.5(3) . .
C27 C26 C34 129.7(3) . .
N6 C26 C34 124.7(3) . .
C26 C27 C20 108.2(3) . .
C26 C27 H27A 126.0 . .
C20 C27 H27A 125.8 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C19 C29 H29A 109.5 . .
C19 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C19 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C20 C30 H30A 109.5 . .
C20 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C20 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N8 C32 C35 113.4(4) . .
N8 C32 H32A 108.9 . .
C35 C32 H32A 108.9 . .
N8 C32 H32B 108.9 . .
C35 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C26 C34 H34A 109.5 . .
C26 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C26 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C16 O1 V1 113.5(2) 2_565 .
H1WB O1W H1WA 95.8 . .
C16 O2 V1 114.3(2) . .
C23 O3 V1 116.7(2) . .
C21 O4 V1 116.6(2) . .
C17 N1 C8 112.9(3) . .
C17 N1 V1 122.7(2) . .
C8 N1 V1 123.7(2) . .
C17 N2 C15 114.3(3) . .
C8 N3 C15 113.6(3) . .
C19 N4 N5 111.6(3) . .
C19 N4 C8 132.9(3) . .
N5 N4 C8 115.1(3) . .
C18 N5 N4 104.9(3) . .
C18 N5 V1 138.0(2) . .
N4 N5 V1 116.41(19) . .
C26 N6 C17 131.9(3) . .
C26 N6 N7 111.3(3) . .
C17 N6 N7 116.2(3) . .
C20 N7 N6 104.6(3) . .
C20 N7 V1 140.4(2) . .
N6 N7 V1 113.5(2) . .
C15 N8 C24 120.3(3) . .
C15 N8 C32 121.8(3) . .
C24 N8 C32 117.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O4 1.990(2) .
V1 O3 1.996(2) .
V1 O2 2.094(2) .
V1 O1 2.127(2) .
V1 N1 2.129(3) .
V1 N5 2.229(3) .
V1 N7 2.259(3) .
C8 N3 1.302(4) .
C8 N1 1.341(4) .
C8 N4 1.390(4) .
C15 N8 1.321(4) .
C15 N2 1.364(4) .
C15 N3 1.374(4) .
C16 O1 1.249(4) 2_565
C16 O2 1.253(4) .
C16 C16 1.532(6) 2_565
C17 N2 1.309(4) .
C17 N1 1.340(4) .
C17 N6 1.386(4) .
C18 N5 1.317(4) .
C18 C22 1.410(5) .
C18 C25 1.500(5) .
C19 C22 1.366(5) .
C19 N4 1.380(4) .
C19 C29 1.493(5) .
C20 N7 1.336(4) .
C20 C27 1.407(5) .
C20 C30 1.484(5) .
C21 O6 1.213(5) .
C21 O4 1.296(4) .
C21 C23 1.541(5) .
C22 H22A 0.9600 .
C23 O5 1.211(4) .
C23 O3 1.299(4) .
C24 N8 1.474(4) .
C24 C28 1.519(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9599 .
C26 C27 1.349(5) .
C26 N6 1.384(4) .
C26 C34 1.493(5) .
C27 H27A 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C32 N8 1.475(5) .
C32 C35 1.495(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
O1 C16 1.249(4) 2_565
O1W H1WB 0.78(7) .
O1W H1WA 0.8500 .
N4 N5 1.387(4) .
N6 N7 1.393(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198389
