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#$Date: 2024-09-05 09:12:01 +0300 (Thu, 05 Sep 2024) $
#$Revision: 294389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063436.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_7063436
loop_
_publ_author_name
'Roy, Suparna'
'Barma, Arpita'
'Muhuri, Debasmita'
'Ghosh, Pritam'
'Roy, Partha'
_publ_section_title
;
 Synthesis and characterization of copper(ii) complexes: their catalytic
 behavior towards alcohol oxidation using NaOCl as the oxidant
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14948
_journal_page_last               14957
_journal_paper_doi               10.1039/D4NJ03011G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C26 H34 Br2 Cu N6 O10'
_chemical_formula_weight         813.94
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.454(2)
_cell_angle_beta                 109.282(2)
_cell_angle_gamma                95.012(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1767(6)
_cell_length_b                   8.1955(6)
_cell_length_c                   12.1083(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.565
_cell_measurement_theta_min      2.502
_cell_volume                     760.74(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25925
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    3.410
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       Block
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0747P)²+0.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             3505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03011g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7063436
_shelx_shelxl_version_number     2018/3
_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, -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
Br1 Br 0.22634(4) 0.88906(4) 0.52906(2) 0.04000(12) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.500000 0.500000 0.02659(13) Uani 1 2 d S . P . .
O2 O 0.9059(3) 0.6064(3) 0.60352(16) 0.0385(4) Uani 1 1 d . . . . .
O1 O 0.8758(3) 1.0386(3) 0.0879(2) 0.0506(6) Uani 1 1 d . . . . .
N1 N 0.8086(3) 0.7058(2) 0.14121(17) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.7848(3) 0.5235(2) 0.35912(17) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.6475(3) 0.5796(3) 0.3683(2) 0.0264(5) Uani 1 1 d . . . . .
O3 O 0.4390(3) 0.6406(4) 0.0586(3) 0.0662(8) Uani 1 1 d . . . . .
C8 C 0.6277(3) 0.6582(3) 0.4707(2) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.9033(4) 0.8408(3) 0.2339(2) 0.0388(6) Uani 1 1 d . . . . .
H4A H 1.027828 0.842200 0.250157 0.047 Uiso 1 1 calc R U . . .
H4B H 0.879537 0.820276 0.305685 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5675(4) 0.8130(4) 0.6613(2) 0.0364(6) Uani 1 1 d . . . . .
H11 H 0.547168 0.865201 0.724481 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7203(4) 0.7466(4) 0.6773(2) 0.0368(6) Uani 1 1 d . . . . .
H10 H 0.802534 0.753328 0.752257 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7764(4) 0.9167(4) -0.0021(3) 0.0460(7) Uani 1 1 d . . . . .
H2A H 0.792007 0.942753 -0.075595 0.055 Uiso 1 1 calc R U . . .
H2B H 0.653757 0.916920 -0.011971 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8469(5) 1.0054(4) 0.1944(3) 0.0488(8) Uani 1 1 d . . . . .
H3A H 0.724030 1.006396 0.183514 0.059 Uiso 1 1 calc R U . . .
H3B H 0.911466 1.090903 0.254786 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8693(3) 0.5411(3) 0.1764(2) 0.0284(5) Uani 1 1 d . . . . .
H5A H 0.990896 0.557627 0.225847 0.034 Uiso 1 1 calc R U . . .
H5B H 0.861613 0.474268 0.106482 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3727(3) 0.7147(3) 0.1222(2) 0.0399(5) Uani 1 1 d . . . . .
C12 C 0.4416(3) 0.8021(3) 0.5495(2) 0.0289(5) Uani 1 1 d . . . . .
C13 C 0.4699(3) 0.7257(3) 0.4553(2) 0.0280(5) Uani 1 1 d . . . . .
H13 H 0.384800 0.718445 0.381438 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7654(3) 0.4484(3) 0.2418(2) 0.0276(5) Uani 1 1 d . . . . .
H6A H 0.643007 0.438619 0.194160 0.033 Uiso 1 1 calc R U . . .
H6B H 0.800203 0.338223 0.250334 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7575(3) 0.6674(3) 0.5826(2) 0.0284(5) Uani 1 1 d . . . . .
O4 O 0.4561(5) 0.8376(3) 0.1827(3) 0.0774(9) Uani 1 1 d . . . . .
O5 O 0.2324(4) 0.6587(5) 0.1264(3) 0.0850(10) Uani 1 1 d . . . . .
C1 C 0.8311(4) 0.7481(3) 0.0273(2) 0.0337(5) Uani 1 1 d . . . . .
H1A H 0.760932 0.667249 -0.034980 0.040 Uiso 1 1 calc R U . . .
H1B H 0.952149 0.745831 0.033311 0.040 Uiso 1 1 calc R U . . .
H7 H 0.541(4) 0.571(3) 0.299(2) 0.022(6) Uiso 1 1 d . . . . .
H1N H 0.691(5) 0.704(5) 0.131(3) 0.054(11) Uiso 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O2 Cu1 O2 180.0 2_766 . ?
O2 Cu1 N2 91.79(8) 2_766 2_766 ?
O2 Cu1 N2 88.21(8) . 2_766 ?
O2 Cu1 N2 88.21(8) 2_766 . ?
O2 Cu1 N2 91.79(8) . . ?
N2 Cu1 N2 180.0 2_766 . ?
C9 O2 Cu1 130.35(17) . . ?
C3 O1 C2 109.6(2) . . ?
C1 N1 C4 108.89(19) . . ?
C1 N1 C5 111.88(19) . . ?
C4 N1 C5 111.6(2) . . ?
C1 N1 H1N 107(2) . . ?
C4 N1 H1N 107(2) . . ?
C5 N1 H1N 110(2) . . ?
C7 N2 C6 115.1(2) . . ?
C7 N2 Cu1 123.10(17) . . ?
C6 N2 Cu1 120.89(15) . . ?
N2 C7 C8 127.5(2) . . ?
N2 C7 H7 119.4(16) . . ?
C8 C7 H7 113.1(17) . . ?
C13 C8 C9 120.6(2) . . ?
C13 C8 C7 116.7(2) . . ?
C9 C8 C7 122.7(2) . . ?
N1 C4 C3 110.8(2) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O1 C2 C1 111.2(2) . . ?
O1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C4 111.3(3) . . ?
O1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C5 C6 113.7(2) . . ?
N1 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O5 N3 O4 122.5(3) . . ?
O5 N3 O3 119.1(3) . . ?
O4 N3 O3 118.3(3) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 Br1 119.8(2) . . ?
C11 C12 Br1 119.4(2) . . ?
C12 C13 C8 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N2 C6 C5 115.3(2) . . ?
N2 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O2 C9 C8 123.9(2) . . ?
O2 C9 C10 119.0(2) . . ?
C8 C9 C10 117.0(2) . . ?
N1 C1 C2 110.2(2) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
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
Br1 C12 1.901(3) . ?
Cu1 O2 1.8935(19) 2_766 ?
Cu1 O2 1.8935(19) . ?
Cu1 N2 2.037(2) 2_766 ?
Cu1 N2 2.037(2) . ?
O2 C9 1.304(3) . ?
O1 C3 1.419(4) . ?
O1 C2 1.423(4) . ?
N1 C1 1.502(3) . ?
N1 C4 1.501(3) . ?
N1 C5 1.508(3) . ?
N1 H1N 0.92(4) . ?
N2 C7 1.285(3) . ?
N2 C6 1.477(3) . ?
C7 C8 1.436(3) . ?
C7 H7 0.98(3) . ?
O3 N3 1.244(4) . ?
C8 C13 1.408(3) . ?
C8 C9 1.413(3) . ?
C4 C3 1.509(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 C10 1.365(4) . ?
C11 C12 1.398(4) . ?
C11 H11 0.9300 . ?
C10 C9 1.425(4) . ?
C10 H10 0.9300 . ?
C2 C1 1.510(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.520(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N3 O5 1.216(4) . ?
N3 O4 1.226(4) . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
