#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056238.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_7056238
loop_
_publ_author_name
'Bhattacharjee, Aradhita'
'Halder, Shibashis'
'Ghosh, Koushik'
'Rizzoli, Corrado'
'Roy, Partha'
_publ_section_title
;
 Mono-, tri- and polynuclear copper(II) complexes of Schiff-base ligands:
 Synthesis, characterization and catalytic activity towards alcohol
 oxidation
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5696
_journal_page_last               5706
_journal_paper_doi               10.1039/C7NJ00846E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C11 H14 Cl Cu N5 O'
_chemical_formula_sum            'C11 H14 Cl Cu N5 O'
_chemical_formula_weight         331.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.501(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5037(6)
_cell_length_b                   16.8086(6)
_cell_length_c                   6.7657(3)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      7.53
_cell_volume                     1336.56(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0294
_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)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2250
_reflns_number_total             2448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00846e2.cif
_cod_data_source_block           KG20
_cod_database_code               7056238
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.758
_shelx_estimated_absorpt_t_max   0.898
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Cu1 Cu 0.67267(6) 0.46157(3) 0.61306(9) 0.03674(17) Uani 1 1 d . .
Cl1 Cl 0.09748(15) 0.59484(13) 0.0818(3) 0.0848(7) Uani 1 1 d . .
O1 O 0.5874(3) 0.5511(2) 0.4356(7) 0.0462(11) Uani 1 1 d . .
N1 N 0.5450(4) 0.3890(3) 0.4199(8) 0.0395(12) Uani 1 1 d . .
N2 N 0.7796(4) 0.3743(3) 0.8174(9) 0.0404(12) Uani 1 1 d . .
H1 H 0.759(4) 0.377(3) 0.908(9) 0.047(18) Uiso 1 1 d . .
N3 N 0.7609(5) 0.5375(3) 0.8753(8) 0.0411(13) Uani 1 1 d . .
N4 N 0.7933(4) 0.5985(3) 0.8398(7) 0.0431(11) Uani 1 1 d . .
N5 N 0.8253(5) 0.6587(3) 0.8086(9) 0.0663(14) Uani 1 1 d . .
C1 C 0.4766(4) 0.5583(3) 0.3554(8) 0.0380(12) Uani 1 1 d . .
C2 C 0.4265(5) 0.6345(3) 0.3148(8) 0.0448(13) Uani 1 1 d . .
H2 H 0.4726 0.6790 0.3450 0.054 Uiso 1 1 calc R U
C3 C 0.3123(5) 0.6450(3) 0.2325(9) 0.0495(14) Uani 1 1 d . .
H3 H 0.2817 0.6959 0.2083 0.059 Uiso 1 1 calc R U
C4 C 0.2426(5) 0.5790(4) 0.1855(9) 0.0485(16) Uani 1 1 d . .
C5 C 0.2858(4) 0.5045(3) 0.2152(8) 0.0451(12) Uani 1 1 d . .
H5 H 0.2374 0.4608 0.1776 0.054 Uiso 1 1 calc R U
C6 C 0.4025(4) 0.4925(3) 0.3018(8) 0.0355(11) Uani 1 1 d . .
C7 C 0.4433(5) 0.4120(4) 0.3203(9) 0.0411(14) Uani 1 1 d . .
H7 H 0.3881 0.3728 0.2508 0.049 Uiso 1 1 calc R U
C8 C 0.5668(5) 0.3041(3) 0.3977(11) 0.0527(16) Uani 1 1 d . .
H8A H 0.6036 0.2998 0.3060 0.063 Uiso 1 1 calc R U
H8B H 0.4947 0.2762 0.3193 0.063 Uiso 1 1 calc R U
C9 C 0.6405(5) 0.2650(3) 0.6240(11) 0.0584(17) Uani 1 1 d . .
H9A H 0.6090 0.2763 0.7226 0.070 Uiso 1 1 calc R U
H9B H 0.6377 0.2079 0.6019 0.070 Uiso 1 1 calc R U
C10 C 0.7616(5) 0.2909(3) 0.7400(10) 0.0502(16) Uani 1 1 d . .
H10A H 0.8049 0.2567 0.8703 0.060 Uiso 1 1 calc R U
H10B H 0.7913 0.2837 0.6367 0.060 Uiso 1 1 calc R U
C11 C 0.9021(5) 0.3957(4) 0.9219(12) 0.063(2) Uani 1 1 d . .
H11A H 0.9470 0.3569 1.0348 0.095 Uiso 1 1 calc R U
H11B H 0.9143 0.4472 0.9916 0.095 Uiso 1 1 calc R U
H11C H 0.9239 0.3969 0.8067 0.095 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_3
O1 Cu1 N1 90.65(19) .
O1 Cu1 N3 88.11(19) .
N1 Cu1 N3 155.11(19) .
O1 Cu1 N2 173.4(2) .
N1 Cu1 N2 95.70(17) .
N3 Cu1 N2 86.8(2) .
O1 Cu1 N3 85.35(17) 2_564
N1 Cu1 N3 96.77(18) 2_564
N3 Cu1 N3 107.9(2) 2_564
N2 Cu1 N3 92.24(19) 2_564
C1 O1 Cu1 122.5(3) .
C7 N1 C8 117.5(5) .
C7 N1 Cu1 121.9(4) .
C8 N1 Cu1 120.5(4) .
C10 N2 C11 110.4(5) .
C10 N2 Cu1 120.3(4) .
C11 N2 Cu1 113.4(4) .
C10 N2 H1 106(4) .
C11 N2 H1 111(4) .
Cu1 N2 H1 95(4) .
N4 N3 Cu1 118.9(4) .
N4 N3 Cu1 118.6(4) 2_565
Cu1 N3 Cu1 108.4(2) 2_565
N5 N4 N3 178.8(5) .
O1 C1 C2 120.0(5) .
O1 C1 C6 123.3(5) .
C2 C1 C6 116.7(5) .
C3 C2 C1 122.2(5) .
C3 C2 H2 118.9 .
C1 C2 H2 118.9 .
C2 C3 C4 119.5(5) .
C2 C3 H3 120.3 .
C4 C3 H3 120.3 .
C5 C4 C3 120.8(5) .
C5 C4 Cl1 121.1(5) .
C3 C4 Cl1 118.1(5) .
C4 C5 C6 120.6(5) .
C4 C5 H5 119.7 .
C6 C5 H5 119.7 .
C5 C6 C1 120.3(5) .
C5 C6 C7 118.3(5) .
C1 C6 C7 121.4(5) .
N1 C7 C6 127.2(6) .
N1 C7 H7 116.4 .
C6 C7 H7 116.4 .
N1 C8 C9 112.5(5) .
N1 C8 H8A 109.1 .
C9 C8 H8A 109.1 .
N1 C8 H8B 109.1 .
C9 C8 H8B 109.1 .
H8A C8 H8B 107.8 .
C10 C9 C8 114.4(5) .
C10 C9 H9A 108.7 .
C8 C9 H9A 108.7 .
C10 C9 H9B 108.7 .
C8 C9 H9B 108.7 .
H9A C9 H9B 107.6 .
N2 C10 C9 114.3(5) .
N2 C10 H10A 108.7 .
C9 C10 H10A 108.7 .
N2 C10 H10B 108.7 .
C9 C10 H10B 108.7 .
H10A C10 H10B 107.6 .
N2 C11 H11A 109.5 .
N2 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
N2 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.916(4) .
Cu1 N1 1.987(5) .
Cu1 N3 2.028(5) .
Cu1 N2 2.045(5) .
Cu1 N3 2.427(5) 2_564
Cl1 C4 1.746(5) .
O1 C1 1.322(7) .
N1 C7 1.257(7) .
N1 C8 1.478(7) .
N2 C10 1.474(7) .
N2 C11 1.487(8) .
N2 H1 0.79(5) .
N3 N4 1.186(6) .
N3 Cu1 2.427(5) 2_565
N4 N5 1.159(6) .
C1 C2 1.410(7) .
C1 C6 1.413(7) .
C2 C3 1.369(7) .
C2 H2 0.9300 .
C3 C4 1.386(8) .
C3 H3 0.9300 .
C4 C5 1.355(8) .
C5 C6 1.400(7) .
C5 H5 0.9300 .
C6 C7 1.443(8) .
C7 H7 0.9300 .
C8 C9 1.506(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.488(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
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
N2 H1 N5 0.79(7) 2.47(6) 3.117(9) 139(5) 2_565
C3 H3 N5 0.93 2.53 3.331(7) 145.0 4_464
