#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:56:17 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232432.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_7232432
loop_
_publ_author_name
'Dar, Tawseef Ahmad'
'Uprety, Bhawna'
'Sankar, Muniappan'
'Maurya, Mannar R.'
_publ_section_title
;
 Robust and electron deficient oxidovanadium(iv) porphyrin catalysts for
 selective epoxidation and oxidative bromination reactions in aqueous
 media
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              1757
_journal_paper_doi               10.1039/C8GC03909G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C27.5 H22 N3 O5 V0.5'
_chemical_formula_weight         499.95
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-14 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   13.829(5)
_cell_length_b                   14.439(5)
_cell_length_c                   26.153(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.362
_cell_measurement_theta_min      2.1
_cell_volume                     5222(3)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_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    'Bruker SAINT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57295
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scane
_exptl_absorpt_process_details   '(SADABS; Brucker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square shaped'
_exptl_crystal_F_000             2076
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, Acetonitrile and Methanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.504
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.181
_refine_ls_R_factor_all          0.2466
_refine_ls_R_factor_gt           0.1927
_refine_ls_shift/su_max          1.776
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5193
_refine_ls_wR_factor_ref         0.5556
_reflns_number_gt                3816
_reflns_number_total             6490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8gc03909g2.cif
_cod_data_source_block           ups2724ms_tw_vttp_br_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232431--7232432.cif.
;
_cod_original_sg_symbol_H-M      pccn
_cod_original_formula_sum        'C27.50 H22 N3 O5 V0.50'
_cod_database_code               7232432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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
V001 V 0.2500 0.2500 0.14841(7) 0.0347(6) Uani 1 2 d S
N102 N 0.2206(4) 0.3860(4) 0.12764(19) 0.0257(12) Uani 1 1 d .
O003 O 0.5842(5) 0.6958(4) 0.0481(2) 0.0625(18) Uani 1 1 d .
N101 N 0.1072(4) 0.2203(4) 0.1293(2) 0.0264(12) Uani 1 1 d .
O005 O 0.4983(5) 0.7125(4) 0.2229(2) 0.0595(18) Uani 1 1 d .
O006 O -0.2260(4) 0.4943(5) 0.2259(2) 0.064(2) Uani 1 1 d .
C202 C 0.0413(4) 0.3788(5) 0.1276(2) 0.0278(15) Uani 1 1 d .
C201 C 0.0331(5) 0.2840(5) 0.1281(2) 0.0291(15) Uani 1 1 d .
O601 O -0.2037(5) 0.5890(5) 0.0519(2) 0.067(2) Uani 1 1 d .
C010 C 0.2842(5) 0.4572(5) 0.1267(2) 0.0292(15) Uani 1 1 d .
C011 C 0.1296(5) 0.4268(5) 0.1262(2) 0.0295(15) Uani 1 1 d .
C012 C 0.0647(5) 0.1348(5) 0.1288(2) 0.0268(14) Uani 1 1 d .
C013 C 0.3855(5) 0.4489(5) 0.1284(2) 0.0278(15) Uani 1 1 d .
C014 C -0.0991(5) 0.4403(5) 0.1756(3) 0.0365(17) Uani 1 1 d .
H014 H -0.0765 0.4078 0.2039 0.044 Uiso 1 1 calc R
C015 C 0.4465(5) 0.5859(5) 0.1746(3) 0.0363(17) Uani 1 1 d .
H015 H 0.4154 0.5626 0.2034 0.044 Uiso 1 1 calc R
O016 O 0.2500 0.2500 0.2087(3) 0.0443(19) Uani 1 2 d S
C017 C 0.4436(5) 0.5391(5) 0.1314(2) 0.0287(15) Uani 1 1 d .
C018 C 0.4977(5) 0.6736(6) 0.1777(3) 0.0392(17) Uani 1 1 d .
C019 C 0.4881(5) 0.5707(5) 0.0861(3) 0.0376(17) Uani 1 1 d .
H019 H 0.4854 0.5369 0.0558 0.045 Uiso 1 1 calc R
C020 C -0.0499(5) 0.4360(5) 0.1302(3) 0.0338(16) Uani 1 1 d .
C021 C 0.1384(5) 0.5262(5) 0.1244(3) 0.0398(18) Uani 1 1 d .
H021 H 0.0880 0.5688 0.1232 0.048 Uiso 1 1 calc R
C023 C -0.0814(5) 0.4833(5) 0.0887(3) 0.0366(17) Uani 1 1 d .
H023 H -0.0466 0.4807 0.0583 0.044 Uiso 1 1 calc R
C024 C 0.5371(5) 0.6565(5) 0.0892(3) 0.0375(17) Uani 1 1 d .
C025 C 0.2356(5) 0.5458(5) 0.1246(3) 0.0408(19) Uani 1 1 d .
H025 H 0.2642 0.6041 0.1235 0.049 Uiso 1 1 calc R
C026 C -0.0391(5) 0.1456(5) 0.1272(3) 0.0376(17) Uani 1 1 d .
H026 H -0.0843 0.0980 0.1263 0.045 Uiso 1 1 calc R
C027 C -0.2164(5) 0.5409(6) 0.1377(3) 0.0420(19) Uani 1 1 d .
H027 H -0.2724 0.5762 0.1400 0.050 Uiso 1 1 calc R
C028 C 0.5424(5) 0.7067(5) 0.1343(3) 0.0373(17) Uani 1 1 d .
H028 H 0.5760 0.7625 0.1353 0.045 Uiso 1 1 calc R
C029 C -0.0583(5) 0.2347(5) 0.1273(3) 0.0398(18) Uani 1 1 d .
H029 H -0.1195 0.2614 0.1269 0.048 Uiso 1 1 calc R
C030 C -0.1655(6) 0.5360(5) 0.0914(3) 0.0420(19) Uani 1 1 d .
C031 C -0.1830(5) 0.4933(6) 0.1793(3) 0.0418(19) Uani 1 1 d .
N032 N -0.2500 0.2500 0.3327(12) 0.155(11) Uani 1 2 d S
C034 C 0.5842(8) 0.6465(8) 0.0006(3) 0.072(3) Uani 1 1 d .
H03A H 0.6138 0.5870 0.0053 0.108 Uiso 1 1 calc R
H03B H 0.6199 0.6810 -0.0244 0.108 Uiso 1 1 calc R
H03C H 0.5188 0.6384 -0.0109 0.108 Uiso 1 1 calc R
C035 C 0.5416(8) 0.8036(7) 0.2281(4) 0.069(3) Uani 1 1 d .
H03D H 0.5148 0.8444 0.2029 0.103 Uiso 1 1 calc R
H03E H 0.6102 0.7990 0.2234 0.103 Uiso 1 1 calc R
H03F H 0.5283 0.8275 0.2617 0.103 Uiso 1 1 calc R
C036 C -0.3111(7) 0.5470(8) 0.2330(3) 0.063(3) Uani 1 1 d .
H03G H -0.2974 0.6112 0.2267 0.095 Uiso 1 1 calc R
H03H H -0.3338 0.5395 0.2674 0.095 Uiso 1 1 calc R
H03I H -0.3599 0.5262 0.2096 0.095 Uiso 1 1 calc R
C037 C -0.1501(8) 0.5943(9) 0.0063(4) 0.081(3) Uani 1 1 d .
H03J H -0.0911 0.6275 0.0124 0.121 Uiso 1 1 calc R
H03K H -0.1874 0.6260 -0.0192 0.121 Uiso 1 1 calc R
H03L H -0.1353 0.5329 -0.0054 0.121 Uiso 1 1 calc R
C038 C -0.2500 0.2500 0.2918(14) 0.110(8) Uani 1 2 d S
C040 C -0.2500 0.2500 0.2430(16) 0.170(15) Uani 1 2 d S
N7 N 0.2500 0.2500 0.1059(9) 0.25(3) Uani 1 2 d S
O65 O -0.2500 0.2500 0.2117(16) 1.14(19) Uani 1 2 d S
C802 C 0.2500 0.2500 0.089(3) 1.4(3) Uani 1 2 d S
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
N7 V001 O016 180.000(1) . .
N7 V001 C802 0.000(2) . .
O016 V001 C802 180.000(5) . .
N7 V001 N102 74.85(14) . 2
O016 V001 N102 105.15(14) . 2
C802 V001 N102 74.85(14) . 2
N7 V001 N102 74.85(14) . .
O016 V001 N102 105.15(14) . .
C802 V001 N102 74.85(14) . .
N102 V001 N102 149.7(3) 2 .
N7 V001 N101 76.14(15) . 2
O016 V001 N101 103.86(15) . 2
C802 V001 N101 76.14(15) . 2
N102 V001 N101 86.9(2) 2 2
N102 V001 N101 85.9(2) . 2
N7 V001 N101 76.14(15) . .
O016 V001 N101 103.86(15) . .
C802 V001 N101 76.14(15) . .
N102 V001 N101 85.9(2) 2 .
N102 V001 N101 86.9(2) . .
N101 V001 N101 152.3(3) 2 .
C010 N102 C011 105.5(6) . .
C010 N102 V001 126.6(4) . .
C011 N102 V001 125.7(4) . .
C024 O003 C034 118.1(6) . .
C012 N101 C201 106.4(5) . .
C012 N101 V001 126.6(4) . .
C201 N101 V001 125.0(5) . .
C018 O005 C035 118.5(6) . .
C031 O006 C036 119.2(6) . .
C201 C202 C011 124.3(6) . .
C201 C202 C020 118.4(6) . .
C011 C202 C020 117.3(6) . .
C202 C201 N101 127.2(6) . .
C202 C201 C029 124.1(6) . .
N101 C201 C029 108.7(6) . .
C030 O601 C037 117.4(7) . .
N102 C010 C013 125.6(6) . .
N102 C010 C025 111.8(6) . .
C013 C010 C025 122.6(6) . .
N102 C011 C202 125.4(6) . .
N102 C011 C021 110.2(6) . .
C202 C011 C021 124.4(6) . .
N101 C012 C013 124.8(6) . 2
N101 C012 C026 109.3(6) . .
C013 C012 C026 125.9(6) 2 .
C012 C013 C010 124.6(6) 2 .
C012 C013 C017 118.6(6) 2 .
C010 C013 C017 116.9(6) . .
C020 C014 C031 119.9(6) . .
C020 C014 H014 120.0 . .
C031 C014 H014 120.0 . .
C017 C015 C018 120.7(6) . .
C017 C015 H015 119.7 . .
C018 C015 H015 119.7 . .
C015 C017 C019 122.7(6) . .
C015 C017 C013 119.8(6) . .
C019 C017 C013 117.4(6) . .
O005 C018 C028 126.3(7) . .
O005 C018 C015 115.4(6) . .
C028 C018 C015 118.4(6) . .
C017 C019 C024 116.4(6) . .
C017 C019 H019 121.8 . .
C024 C019 H019 121.8 . .
C023 C020 C014 120.8(7) . .
C023 C020 C202 120.7(6) . .
C014 C020 C202 118.6(6) . .
C025 C021 C011 106.8(6) . .
C025 C021 H021 126.6 . .
C011 C021 H021 126.6 . .
C020 C023 C030 120.3(7) . .
C020 C023 H023 119.8 . .
C030 C023 H023 119.8 . .
O003 C024 C028 115.0(6) . .
O003 C024 C019 122.9(7) . .
C028 C024 C019 122.1(6) . .
C021 C025 C010 105.8(7) . .
C021 C025 H025 127.1 . .
C010 C025 H025 127.1 . .
C029 C026 C012 107.9(7) . .
C029 C026 H026 126.1 . .
C012 C026 H026 126.1 . .
C031 C027 C030 119.5(7) . .
C031 C027 H027 120.2 . .
C030 C027 H027 120.2 . .
C018 C028 C024 119.7(7) . .
C018 C028 H028 120.2 . .
C024 C028 H028 120.1 . .
C026 C029 C201 107.8(7) . .
C026 C029 H029 126.1 . .
C201 C029 H029 126.1 . .
C023 C030 O601 125.6(7) . .
C023 C030 C027 119.4(6) . .
O601 C030 C027 115.0(6) . .
O006 C031 C027 124.2(7) . .
O006 C031 C014 115.6(7) . .
C027 C031 C014 120.1(7) . .
O003 C034 H03A 109.5 . .
O003 C034 H03B 109.5 . .
H03A C034 H03B 109.5 . .
O003 C034 H03C 109.5 . .
H03A C034 H03C 109.5 . .
H03B C034 H03C 109.5 . .
O005 C035 H03D 109.5 . .
O005 C035 H03E 109.5 . .
H03D C035 H03E 109.5 . .
O005 C035 H03F 109.5 . .
H03D C035 H03F 109.5 . .
H03E C035 H03F 109.5 . .
O006 C036 H03G 109.5 . .
O006 C036 H03H 109.5 . .
H03G C036 H03H 109.5 . .
O006 C036 H03I 109.5 . .
H03G C036 H03I 109.5 . .
H03H C036 H03I 109.5 . .
O601 C037 H03J 109.5 . .
O601 C037 H03K 109.5 . .
H03J C037 H03K 109.5 . .
O601 C037 H03L 109.5 . .
H03J C037 H03L 109.5 . .
H03K C037 H03L 109.5 . .
N032 C038 C040 180.000(8) . .
O65 C040 C038 180.000(8) . .
C802 N7 V001 180.000(7) . .
N7 C802 V001 0.000(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V001 N7 1.11(2) .
V001 O016 1.577(8) .
V001 C802 1.56(7) .
V001 N102 2.078(6) 2
V001 N102 2.078(6) .
V001 N101 2.081(5) 2
V001 N101 2.081(5) .
N102 C010 1.352(9) .
N102 C011 1.391(8) .
O003 C024 1.379(8) .
O003 C034 1.431(11) .
N101 C012 1.368(9) .
N101 C201 1.378(8) .
O005 C018 1.309(9) .
O005 C035 1.451(11) .
O006 C031 1.357(9) .
O006 C036 1.414(10) .
C202 C201 1.374(10) .
C202 C011 1.404(9) .
C202 C020 1.507(9) .
C201 C029 1.450(10) .
O601 C030 1.388(9) .
O601 C037 1.407(12) .
C010 C013 1.407(9) .
C010 C025 1.446(10) .
C011 C021 1.441(10) .
C012 C013 1.391(10) 2
C012 C026 1.444(9) .
C013 C012 1.391(10) 2
C013 C017 1.532(9) .
C014 C020 1.370(10) .
C014 C031 1.394(10) .
C014 H014 0.9300 .
C015 C017 1.317(9) .
C015 C018 1.453(10) .
C015 H015 0.9300 .
C017 C019 1.411(9) .
C018 C028 1.379(10) .
C019 C024 1.415(10) .
C019 H019 0.9300 .
C020 C023 1.355(10) .
C021 C025 1.374(10) .
C021 H021 0.9300 .
C023 C030 1.392(10) .
C023 H023 0.9300 .
C024 C028 1.387(10) .
C025 H025 0.9300 .
C026 C029 1.313(11) .
C026 H026 0.9300 .
C027 C031 1.368(11) .
C027 C030 1.402(11) .
C027 H027 0.9300 .
C028 H028 0.9300 .
C029 H029 0.9300 .
N032 C038 1.07(3) .
C034 H03A 0.9600 .
C034 H03B 0.9600 .
C034 H03C 0.9600 .
C035 H03D 0.9600 .
C035 H03E 0.9600 .
C035 H03F 0.9600 .
C036 H03G 0.9600 .
C036 H03H 0.9600 .
C036 H03I 0.9600 .
C037 H03J 0.9600 .
C037 H03K 0.9600 .
C037 H03L 0.9600 .
C038 C040 1.27(5) .
C040 O65 0.82(5) .
N7 C802 0.45(7) .
