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#$Date: 2023-03-30 02:14:01 +0300 (Thu, 30 Mar 2023) $
#$Revision: 282127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712698.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_7712698
loop_
_publ_author_name
'Mondal, Tapan Kumar'
'Mandal, Subrata'
'Naskar, Rahul'
'Mondal, Apurba Sau'
'Bera, Biswajit'
_publ_section_title
;
 Facile synthesis of novel NNO tethered copper(II) complexes:
 Characterization details, theoretical studies, promising enzyme-like
 activities and bio-molecular interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04170G
_journal_year                    2023
_chemical_formula_sum            'C24 H27 Cu N3 O4'
_chemical_formula_weight         485.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-29 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.999(4)
_cell_length_b                   16.759(10)
_cell_length_c                   19.180(12)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.25
_cell_volume                     2250(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega/phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16213
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.478
_diffrn_reflns_theta_min         2.124
_diffrn_source                   'fine-focuse sealed tube'
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.086
_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     179
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0708
_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)+(0.1149P)²+5.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1637
_reflns_number_total             2235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04170g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7712698
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, 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
Cu1 Cu 0.250000 0.02061(5) 0.88256(4) 0.0666(4) Uani 1 2 d S T P . .
O1 O 0.250000 -0.0719(3) 0.8280(2) 0.0635(15) Uani 1 2 d S T P . .
O2 O 0.3994(6) 0.0880(3) 0.7982(2) 0.0752(11) Uani 1 1 d . . . . .
O3 O 0.250000 0.1604(5) 0.7230(4) 0.116(3) Uani 1 2 d S T P . .
N1 N 0.250000 -0.0370(3) 0.9710(3) 0.0399(12) Uani 1 2 d S T P . .
N2 N 0.250000 0.1170(3) 0.9460(3) 0.0530(15) Uani 1 2 d S T P . .
N3 N 0.250000 0.1088(3) 0.7745(3) 0.0525(15) Uani 1 2 d S T P . .
C1 C 0.250000 -0.1477(4) 0.8475(3) 0.0432(15) Uani 1 2 d S T P . .
C2 C 0.250000 -0.2090(4) 0.7958(3) 0.0433(14) Uani 1 2 d S T P . .
C3 C 0.250000 -0.2872(4) 0.8181(3) 0.0455(15) Uani 1 2 d S T P . .
H3 H 0.250000 -0.326932 0.784286 0.055 Uiso 1 2 calc R U P . .
C4 C 0.250000 -0.3114(4) 0.8895(3) 0.0459(15) Uani 1 2 d S T P . .
C5 C 0.250000 -0.2527(4) 0.9381(3) 0.0428(14) Uani 1 2 d S T P . .
H5 H 0.250000 -0.266566 0.985002 0.051 Uiso 1 2 calc R U P . .
C6 C 0.250000 -0.1706(4) 0.9196(3) 0.0384(13) Uani 1 2 d S T P . .
C7 C 0.250000 -0.1869(4) 0.7162(3) 0.0538(18) Uani 1 2 d S T P . .
C8 C 0.4301(11) -0.1403(4) 0.6981(3) 0.084(2) Uani 1 1 d . . . . .
H8A H 0.540545 -0.171394 0.710142 0.127 Uiso 1 1 calc R U . . .
H8B H 0.431719 -0.129061 0.649024 0.127 Uiso 1 1 calc R U . . .
H8C H 0.431715 -0.091129 0.723739 0.127 Uiso 1 1 calc R U . . .
C9 C 0.250000 -0.2622(4) 0.6703(4) 0.060(2) Uani 1 2 d S T P . .
H9A H 0.138124 -0.293394 0.680191 0.090 Uiso 0.5 1 calc R U P . .
H9B H 0.249774 -0.247032 0.622055 0.090 Uiso 1 2 calc R U P . .
H9C H 0.362103 -0.293300 0.680073 0.090 Uiso 0.5 1 calc R U P . .
C10 C 0.250000 -0.4009(4) 0.9096(4) 0.065(2) Uani 1 2 d S T P . .
C11 C 0.4270(14) -0.4403(6) 0.8829(5) 0.116(2) Uani 1 1 d . . . . .
H11A H 0.537276 -0.413408 0.901138 0.174 Uiso 1 1 calc R U . . .
H11B H 0.428723 -0.495117 0.897358 0.174 Uiso 1 1 calc R U . . .
H11C H 0.428724 -0.437662 0.832855 0.174 Uiso 1 1 calc R U . . .
C12 C 0.250000 -0.4140(6) 0.9880(6) 0.120(5) Uani 1 2 d S T P . .
H12A H 0.361518 -0.389654 1.007923 0.179 Uiso 0.5 1 calc R U P . .
H12B H 0.137545 -0.390325 1.007837 0.179 Uiso 0.5 1 calc R U P . .
H12C H 0.250937 -0.470152 0.997675 0.179 Uiso 0.5 1 calc R U P . .
C13 C 0.250000 -0.1151(4) 0.9754(3) 0.0399(14) Uani 1 2 d S T P . .
H13 H 0.250000 -0.136525 1.020140 0.048 Uiso 1 2 calc R U P . .
C14 C 0.250000 0.0124(4) 1.0306(3) 0.0407(14) Uani 1 2 d S T P . .
C15 C 0.250000 -0.0108(5) 1.1000(4) 0.0554(18) Uani 1 2 d S T P . .
H15 H 0.250000 -0.064757 1.111462 0.066 Uiso 1 2 calc R U P . .
C16 C 0.250000 0.0474(6) 1.1536(4) 0.078(3) Uani 1 2 d S T P . .
H16 H 0.250000 0.030825 1.199863 0.093 Uiso 1 2 calc R U P . .
C17 C 0.250000 0.1267(5) 1.1393(4) 0.068(2) Uani 1 2 d S T P . .
H17 H 0.250000 0.163678 1.175519 0.082 Uiso 1 2 calc R U P . .
C18 C 0.250000 0.1531(4) 1.0692(4) 0.0506(16) Uani 1 2 d S T P . .
C19 C 0.250000 0.2353(5) 1.0483(4) 0.061(2) Uani 1 2 d S T P . .
H19 H 0.250000 0.275342 1.081835 0.073 Uiso 1 2 calc R U P . .
C20 C 0.250000 0.2543(4) 0.9801(4) 0.065(2) Uani 1 2 d S T P . .
H20 H 0.250000 0.307485 0.966356 0.077 Uiso 1 2 calc R U P . .
C21 C 0.250000 0.1935(4) 0.9300(4) 0.069(2) Uani 1 2 d S T P . .
H21 H 0.250000 0.207823 0.883189 0.083 Uiso 1 2 calc R U P . .
C22 C 0.250000 0.0955(4) 1.0150(3) 0.0410(14) Uani 1 2 d S T P . .
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 N1 94.4(2) . . ?
O1 Cu1 N2 177.0(2) . . ?
N1 Cu1 N2 82.7(2) . . ?
O1 Cu1 O2 90.82(17) . 7_655 ?
N1 Cu1 O2 151.61(12) . 7_655 ?
N2 Cu1 O2 91.80(19) . 7_655 ?
O1 Cu1 O2 90.82(17) . . ?
N1 Cu1 O2 151.61(12) . . ?
N2 Cu1 O2 91.80(19) . . ?
O2 Cu1 O2 55.9(2) 7_655 . ?
C1 O1 Cu1 129.6(4) . . ?
N3 O2 Cu1 90.8(4) . . ?
C13 N1 C14 122.3(5) . . ?
C13 N1 Cu1 123.3(4) . . ?
C14 N1 Cu1 114.4(4) . . ?
C21 N2 C22 118.6(6) . . ?
C21 N2 Cu1 129.6(5) . . ?
C22 N2 Cu1 111.8(4) . . ?
O2 N3 O2 122.5(7) 7_655 . ?
O2 N3 O3 118.7(3) 7_655 . ?
O2 N3 O3 118.7(3) . . ?
O1 C1 C2 119.6(6) . . ?
O1 C1 C6 121.9(6) . . ?
C2 C1 C6 118.5(5) . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 C7 121.7(6) . . ?
C1 C2 C7 120.4(6) . . ?
C2 C3 C4 124.6(6) . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 C10 122.2(6) . . ?
C3 C4 C10 121.0(6) . . ?
C4 C5 C6 122.2(6) . . ?
C5 C6 C13 116.5(6) . . ?
C5 C6 C1 119.9(6) . . ?
C13 C6 C1 123.5(5) . . ?
C8 C7 C8 111.7(7) . 7_655 ?
C8 C7 C9 106.9(4) . . ?
C8 C7 C9 106.9(4) 7_655 . ?
C8 C7 C2 110.0(4) . . ?
C8 C7 C2 110.0(4) 7_655 . ?
C9 C7 C2 111.3(5) . . ?
C11 C10 C11 111.9(10) 7_655 . ?
C11 C10 C12 106.0(5) 7_655 . ?
C11 C10 C12 106.0(5) . . ?
C11 C10 C4 110.0(5) 7_655 . ?
C11 C10 C4 110.0(5) . . ?
C12 C10 C4 112.7(7) . . ?
N1 C13 C6 127.3(6) . . ?
C15 C14 N1 127.7(6) . . ?
C15 C14 C22 118.4(6) . . ?
N1 C14 C22 113.9(5) . . ?
C14 C15 C16 120.1(8) . . ?
C17 C16 C15 121.9(8) . . ?
C16 C17 C18 119.8(7) . . ?
C17 C18 C22 118.9(7) . . ?
C17 C18 C19 124.4(7) . . ?
C22 C18 C19 116.7(7) . . ?
C20 C19 C18 119.9(7) . . ?
C19 C20 C21 119.6(7) . . ?
N2 C21 C20 123.3(8) . . ?
N2 C22 C18 121.9(6) . . ?
N2 C22 C14 117.3(6) . . ?
C18 C22 C14 120.8(6) . . ?
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
Cu1 O1 1.871(5) . ?
Cu1 N1 1.952(5) . ?
Cu1 N2 2.021(5) . ?
Cu1 O2 2.233(5) 7_655 ?
Cu1 O2 2.233(5) . ?
O1 C1 1.324(7) . ?
O2 N3 1.193(5) . ?
O3 N3 1.311(8) . ?
N1 C13 1.312(8) . ?
N1 C14 1.412(8) . ?
N2 C21 1.318(9) . ?
N2 C22 1.373(8) . ?
C1 C2 1.428(9) . ?
C1 C6 1.435(9) . ?
C2 C3 1.378(9) . ?
C2 C7 1.571(9) . ?
C3 C4 1.429(9) . ?
C4 C5 1.355(9) . ?
C4 C10 1.549(10) . ?
C5 C6 1.420(9) . ?
C6 C13 1.417(9) . ?
C7 C8 1.523(7) . ?
C7 C8 1.523(7) 7_655 ?
C7 C9 1.538(9) . ?
C10 C11 1.495(10) 7_655 ?
C10 C11 1.495(10) . ?
C10 C12 1.518(13) . ?
C14 C15 1.388(9) . ?
C14 C22 1.424(9) . ?
C15 C16 1.417(11) . ?
C16 C17 1.357(13) . ?
C17 C18 1.416(12) . ?
C18 C22 1.418(9) . ?
C18 C19 1.434(11) . ?
C19 C20 1.346(11) . ?
C20 C21 1.400(11) . ?
