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#$Date: 2024-03-04 22:38:22 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062982.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_7062982
loop_
_publ_author_name
'Chauhan, Chetan'
'Kumar, Santosh'
'Kumar, Rajesh'
'Saini, Anju'
'Aree, Thammarat'
_publ_section_title
;
 Synergistic effects of steric constraints and non-covalent interactions
 in copper(ii) chloro-nitro-benzoato complexes: synthesis, structural
 characterization, theoretical investigations, antimicrobial studies, and
 molecular docking analyses
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3829
_journal_page_last               3848
_journal_paper_doi               10.1039/D3NJ05361J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C18 H20 Cl2 Cu N4 O10'
_chemical_formula_sum            'C18 H20 Cl2 Cu N4 O10'
_chemical_formula_weight         586.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.860(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1215(11)
_cell_length_b                   20.904(4)
_cell_length_c                   10.697(2)
_cell_measurement_reflns_used    406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.75
_cell_volume                     1120.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16291
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.176
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       rod
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6789
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0524
_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)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1902
_reflns_number_total             3419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05361j2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7062982--7062984.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062982
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -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 0.000000 0.500000 1.000000 0.02756(16) Uani 1 2 d S . P . .
Cl1 Cl 0.2693(2) 0.30665(4) 0.85185(8) 0.0494(3) Uani 1 1 d . . . . .
O1 O -0.2831(4) 0.55966(10) 0.83345(19) 0.0381(5) Uani 1 1 d . . . . .
H1 H -0.235294 0.535743 0.781708 0.057 Uiso 1 1 d . U . . .
O2 O 0.1824(4) 0.45051(10) 0.87488(18) 0.0341(5) Uani 1 1 d . . . . .
O3 O -0.0836(5) 0.47719(12) 0.6891(2) 0.0522(7) Uani 1 1 d . . . . .
O4 O 0.8908(6) 0.25768(13) 0.5357(2) 0.0628(8) Uani 1 1 d . . . . .
O5 O 0.7858(7) 0.32193(14) 0.3778(3) 0.0769(10) Uani 1 1 d . . . . .
N1 N 0.2305(5) 0.57554(12) 0.9926(2) 0.0350(6) Uani 1 1 d . . . . .
H1A H 0.220818 0.601705 1.057075 0.042 Uiso 1 1 calc R U . . .
H1B H 0.399174 0.562783 1.001576 0.042 Uiso 1 1 calc R U . . .
N2 N 0.7695(6) 0.30331(14) 0.4838(3) 0.0421(7) Uani 1 1 d . . . . .
C1 C -0.1444(7) 0.61903(15) 0.8372(3) 0.0399(8) Uani 1 1 d . . . . .
H1C H -0.199596 0.646927 0.899457 0.048 Uiso 1 1 calc R U . . .
H1D H -0.192227 0.639562 0.754316 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1514(6) 0.61049(15) 0.8712(3) 0.0381(8) Uani 1 1 d . . . . .
H2A H 0.210167 0.587017 0.803797 0.046 Uiso 1 1 calc R U . . .
H2B H 0.237364 0.652057 0.878763 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1044(6) 0.44727(14) 0.7543(3) 0.0326(7) Uani 1 1 d . . . . .
C4 C 0.2651(6) 0.40525(13) 0.6831(3) 0.0291(7) Uani 1 1 d . . . . .
C5 C 0.3666(6) 0.34493(14) 0.7246(3) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.5306(7) 0.31138(14) 0.6608(3) 0.0343(7) Uani 1 1 d . . . . .
H6 H 0.599779 0.271731 0.690097 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5892(6) 0.33867(14) 0.5515(3) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.4842(7) 0.39601(15) 0.5034(3) 0.0368(8) Uani 1 1 d . . . . .
H8 H 0.520110 0.412292 0.427762 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3237(7) 0.42887(15) 0.5702(3) 0.0367(8) Uani 1 1 d . . . . .
H9 H 0.252285 0.468019 0.538952 0.044 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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N1 180.00(12) . 3_567 ?
N1 Cu1 O2 91.18(9) . . ?
N1 Cu1 O2 88.83(9) 3_567 . ?
N1 Cu1 O2 88.82(9) . 3_567 ?
N1 Cu1 O2 91.18(9) 3_567 3_567 ?
O2 Cu1 O2 180.00(7) . 3_567 ?
N1 Cu1 O1 80.24(9) . . ?
N1 Cu1 O1 99.76(9) 3_567 . ?
O2 Cu1 O1 93.67(7) . . ?
O2 Cu1 O1 86.33(7) 3_567 . ?
N1 Cu1 O1 99.76(9) . 3_567 ?
N1 Cu1 O1 80.24(9) 3_567 3_567 ?
O2 Cu1 O1 86.33(7) . 3_567 ?
O2 Cu1 O1 93.67(7) 3_567 3_567 ?
O1 Cu1 O1 180.00(8) . 3_567 ?
C1 O1 Cu1 102.10(17) . . ?
C1 O1 H1 109.5 . . ?
Cu1 O1 H1 88.0 . . ?
C3 O2 Cu1 126.6(2) . . ?
C2 N1 Cu1 111.86(19) . . ?
C2 N1 H1A 109.2 . . ?
Cu1 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
Cu1 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
O4 N2 O5 123.6(3) . . ?
O4 N2 C7 118.8(3) . . ?
O5 N2 C7 117.7(3) . . ?
O1 C1 C2 112.1(3) . . ?
O1 C1 H1C 109.2 . . ?
C2 C1 H1C 109.2 . . ?
O1 C1 H1D 109.2 . . ?
C2 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
N1 C2 C1 110.8(3) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O3 C3 O2 126.3(3) . . ?
O3 C3 C4 116.8(3) . . ?
O2 C3 C4 116.9(3) . . ?
C9 C4 C5 117.5(3) . . ?
C9 C4 C3 117.9(3) . . ?
C5 C4 C3 124.6(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 Cl1 117.1(2) . . ?
C4 C5 Cl1 121.0(2) . . ?
C5 C6 C7 117.9(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 N2 119.2(3) . . ?
C6 C7 N2 118.1(3) . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C4 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
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 N1 1.983(2) . ?
Cu1 N1 1.983(2) 3_567 ?
Cu1 O2 2.061(2) . ?
Cu1 O2 2.061(2) 3_567 ?
Cu1 O1 2.402(2) . ?
Cu1 O1 2.402(2) 3_567 ?
Cl1 C5 1.738(3) . ?
O1 C1 1.427(4) . ?
O1 H1 0.8199 . ?
O2 C3 1.271(3) . ?
O3 C3 1.236(4) . ?
O4 N2 1.210(3) . ?
O5 N2 1.217(3) . ?
N1 C2 1.472(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C7 1.483(4) . ?
C1 C2 1.494(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(4) . ?
C4 C9 1.393(4) . ?
C4 C5 1.401(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.82 1.84 2.655(3) 170.1 . yes
N1 H1B O2 0.89 2.29 3.097(3) 150.5 3_667 yes
C1 H1C Cl1 0.97 2.92 3.842(3) 158.8 3_567 yes
C2 H2B O4 0.97 2.53 3.255(4) 131.7 2_656 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 34.2(3) . . . . ?
Cu1 N1 C2 C1 45.3(3) . . . . ?
O1 C1 C2 N1 -55.0(4) . . . . ?
Cu1 O2 C3 O3 6.0(5) . . . . ?
Cu1 O2 C3 C4 -177.21(18) . . . . ?
O3 C3 C4 C9 40.8(4) . . . . ?
O2 C3 C4 C9 -136.3(3) . . . . ?
O3 C3 C4 C5 -141.3(3) . . . . ?
O2 C3 C4 C5 41.6(4) . . . . ?
C9 C4 C5 C6 3.5(5) . . . . ?
C3 C4 C5 C6 -174.4(3) . . . . ?
C9 C4 C5 Cl1 -171.4(2) . . . . ?
C3 C4 C5 Cl1 10.7(4) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
Cl1 C5 C6 C7 173.9(2) . . . . ?
C5 C6 C7 C8 -2.1(5) . . . . ?
C5 C6 C7 N2 178.9(3) . . . . ?
O4 N2 C7 C8 169.6(3) . . . . ?
O5 N2 C7 C8 -10.7(5) . . . . ?
O4 N2 C7 C6 -11.4(5) . . . . ?
O5 N2 C7 C6 168.3(3) . . . . ?
C6 C7 C8 C9 3.0(5) . . . . ?
N2 C7 C8 C9 -178.1(3) . . . . ?
C7 C8 C9 C4 -0.5(5) . . . . ?
C5 C4 C9 C8 -2.6(5) . . . . ?
C3 C4 C9 C8 175.5(3) . . . . ?
