#------------------------------------------------------------------------------
#$Date: 2023-04-29 04:07:38 +0300 (Sat, 29 Apr 2023) $
#$Revision: 282916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246694.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_7246694
loop_
_publ_author_name
'Das, Jayanta'
'Ta, Sabyasachi'
'Salam, Noor'
'Das, Sudipta'
'Ghosh, Subhasis'
'Das, Debasis'
_publ_section_title
;
 Polymeric copper(ii) and dimeric oxovanadium(v) complexes of amide--imine
 conjugate: bilirubin recognition and green catalysis
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13195
_journal_page_last               13205
_journal_paper_doi               10.1039/D3RA00702B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C40 H48 N6 O8 V2'
_chemical_formula_weight         842.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-17 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.404(14)
_cell_angle_beta                 99.533(12)
_cell_angle_gamma                106.007(13)
_cell_formula_units_Z            1
_cell_length_a                   8.146(3)
_cell_length_b                   10.585(5)
_cell_length_c                   12.953(6)
_cell_measurement_reflns_used    462
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.96
_cell_volume                     986.2(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13036
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.654
_diffrn_reflns_theta_min         1.711
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4328
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0636
_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)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             3653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00702b2.cif
_cod_data_source_block           f
_cod_original_cell_volume        986.3(8)
_cod_database_code               7246694
_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.
;
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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
V V 0.57883(9) 0.48123(8) 0.38747(6) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.4706(4) 0.2793(3) 0.3548(2) 0.0319(7) Uani 1 1 d . . . . .
O2 O 0.5714(4) 0.6529(3) 0.3820(2) 0.0326(7) Uani 1 1 d . . . . .
O3 O 0.6555(3) 0.5130(3) 0.5389(2) 0.0301(7) Uani 1 1 d . . . . .
O4 O 0.7569(4) 0.4836(3) 0.3506(3) 0.0370(8) Uani 1 1 d . . . . .
N1 N 0.3011(4) 0.2556(4) 0.1831(3) 0.0331(9) Uani 1 1 d . . . . .
N2 N 0.4059(4) 0.3993(4) 0.2262(3) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.7615(5) 1.0472(4) 0.2655(3) 0.0340(9) Uani 1 1 d . . . . .
C1 C 0.3480(5) 0.2020(5) 0.2573(4) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.2630(6) 0.0489(5) 0.2338(4) 0.0326(11) Uani 1 1 d . . . . .
C3 C 0.2898(6) -0.0090(5) 0.3165(4) 0.0362(11) Uani 1 1 d . . . . .
H3 H 0.3686 0.0489 0.3887 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2016(6) -0.1509(5) 0.2935(4) 0.0418(12) Uani 1 1 d . . . . .
H4 H 0.2215 -0.1886 0.3505 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0841(6) -0.2399(5) 0.1885(4) 0.0396(12) Uani 1 1 d . . . . .
C6 C 0.0609(6) -0.1816(5) 0.1054(4) 0.0403(12) Uani 1 1 d . . . . .
H6 H -0.0150 -0.2404 0.0326 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1468(6) -0.0397(5) 0.1276(4) 0.0358(11) Uani 1 1 d . . . . .
H7 H 0.1269 -0.0021 0.0706 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0156(7) -0.3941(5) 0.1655(5) 0.0516(14) Uani 1 1 d . . . . .
H8A H -0.0982 -0.4372 0.0901 0.077 Uiso 1 1 calc R U . . .
H8B H -0.0819 -0.4008 0.2214 0.077 Uiso 1 1 calc R U . . .
H8C H 0.0691 -0.4437 0.1700 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3953(5) 0.4676(5) 0.1571(4) 0.0327(11) Uani 1 1 d . . . . .
H9 H 0.3199 0.4158 0.0830 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4887(5) 0.6137(5) 0.1854(4) 0.0317(10) Uani 1 1 d . . . . .
C11 C 0.5767(5) 0.7051(5) 0.2983(4) 0.0314(10) Uani 1 1 d . . . . .
C12 C 0.6644(5) 0.8487(5) 0.3257(4) 0.0322(11) Uani 1 1 d . . . . .
H12 H 0.7177 0.9083 0.4023 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6750(5) 0.9072(5) 0.2403(4) 0.0322(10) Uani 1 1 d . . . . .
C14 C 0.5853(6) 0.8144(5) 0.1264(4) 0.0358(11) Uani 1 1 d . . . . .
H14 H 0.5887 0.8501 0.0673 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4948(6) 0.6745(5) 0.1022(4) 0.0390(12) Uani 1 1 d . . . . .
H15 H 0.4336 0.6160 0.0262 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8119(6) 1.1032(5) 0.1791(4) 0.0349(11) Uani 1 1 d . . . . .
H16A H 0.8194 1.0260 0.1162 0.042 Uiso 1 1 calc R U . . .
H16B H 0.9312 1.1768 0.2120 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6828(6) 1.1661(5) 0.1326(4) 0.0403(12) Uani 1 1 d . . . . .
H17A H 0.5637 1.0945 0.1010 0.060 Uiso 1 1 calc R U . . .
H17B H 0.7211 1.1972 0.0737 0.060 Uiso 1 1 calc R U . . .
H17C H 0.6806 1.2469 0.1933 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8196(5) 1.1501(5) 0.3806(4) 0.0345(11) Uani 1 1 d . . . . .
H18A H 0.7344 1.1195 0.4221 0.041 Uiso 1 1 calc R U . . .
H18B H 0.8179 1.2424 0.3783 0.041 Uiso 1 1 calc R U . . .
C19 C 1.0054(6) 1.1686(5) 0.4442(4) 0.0428(12) Uani 1 1 d . . . . .
H19A H 1.0101 1.0768 0.4433 0.064 Uiso 1 1 calc R U . . .
H19B H 1.0331 1.2328 0.5221 0.064 Uiso 1 1 calc R U . . .
H19C H 1.0923 1.2081 0.4079 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8036(6) 0.4845(5) 0.5922(4) 0.0379(12) Uani 1 1 d . . . . .
H20A H 0.7657 0.3856 0.5861 0.057 Uiso 1 1 calc R U . . .
H20B H 0.8476 0.5461 0.6717 0.057 Uiso 1 1 calc R U . . .
H20C H 0.8984 0.5023 0.5551 0.057 Uiso 1 1 calc R U . . .
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
O4 V O3 100.72(14) . . ?
O4 V O2 98.96(14) . . ?
O3 V O2 105.25(13) . . ?
O4 V O1 99.96(14) . . ?
O3 V O1 90.34(13) . . ?
O2 V O1 152.70(13) . . ?
O4 V N2 97.38(15) . . ?
O3 V N2 158.19(13) . . ?
O2 V N2 83.69(14) . . ?
O1 V N2 74.53(13) . . ?
O4 V O3 173.34(14) . 2_666 ?
O3 V O3 72.72(12) . 2_666 ?
O2 V O3 82.01(12) . 2_666 ?
O1 V O3 81.47(11) . 2_666 ?
N2 V O3 89.28(12) . 2_666 ?
C1 O1 V 117.7(3) . . ?
C11 O2 V 131.1(3) . . ?
C20 O3 V 126.6(3) . . ?
C20 O3 V 122.1(2) . 2_666 ?
V O3 V 107.28(12) . 2_666 ?
C1 N1 N2 107.1(4) . . ?
C9 N2 N1 116.1(4) . . ?
C9 N2 V 125.8(3) . . ?
N1 N2 V 117.9(3) . . ?
C13 N3 C18 122.2(3) . . ?
C13 N3 C16 121.9(4) . . ?
C18 N3 C16 115.8(4) . . ?
N1 C1 O1 122.7(4) . . ?
N1 C1 C2 119.8(4) . . ?
O1 C1 C2 117.5(4) . . ?
C3 C2 C7 118.6(4) . . ?
C3 C2 C1 121.7(4) . . ?
C7 C2 C1 119.7(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C8 121.2(4) . . ?
C6 C5 C8 121.2(5) . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 124.6(4) . . ?
N2 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C15 C10 C11 117.1(4) . . ?
C15 C10 C9 121.3(4) . . ?
C11 C10 C9 121.6(4) . . ?
O2 C11 C12 119.1(4) . . ?
O2 C11 C10 119.6(4) . . ?
C12 C11 C10 121.3(4) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N3 C13 C12 121.6(4) . . ?
N3 C13 C14 120.8(4) . . ?
C12 C13 C14 117.6(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 122.8(5) . . ?
C14 C15 H15 118.6 . . ?
C10 C15 H15 118.6 . . ?
N3 C16 C17 113.7(4) . . ?
N3 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 113.3(4) . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
V O4 1.597(3) . ?
V O3 1.854(3) . ?
V O2 1.856(3) . ?
V O1 1.955(3) . ?
V N2 2.090(4) . ?
V O3 2.278(3) 2_666 ?
O1 C1 1.333(5) . ?
O2 C11 1.358(5) . ?
O3 C20 1.440(5) . ?
O3 V 2.278(3) 2_666 ?
N1 C1 1.309(5) . ?
N1 N2 1.404(5) . ?
N2 C9 1.315(5) . ?
N3 C13 1.363(5) . ?
N3 C18 1.464(6) . ?
N3 C16 1.479(5) . ?
C1 C2 1.488(6) . ?
C2 C3 1.401(6) . ?
C2 C7 1.405(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(7) . ?
C5 C8 1.519(6) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.423(6) . ?
C9 H9 0.9500 . ?
C10 C15 1.412(6) . ?
C10 C11 1.419(6) . ?
C11 C12 1.394(6) . ?
C12 C13 1.424(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.434(6) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.525(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.528(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
