A new Cu(ii) complex derived from the reaction between tris(2-aminoethyl)amine and Cu(i)-activated acetonitrile with potent anticancer activity against some cell lines and high affinity for the essential proteins of SARS-CoV-2
Hajibabaei, Farshid; Salehzadeh, Sadegh; Derakhshandeh, Katayoun; Gable, Robert William; New Journal of Chemistry 48 (2024) 2251–2260; doi:10.1039/D3NJ04142E

data_7062965
_publ_section_title
;
 A new Cu(ii) complex derived from the reaction between
 tris(2-aminoethyl)amine and Cu(i)-activated acetonitrile with potent
 anticancer activity against some cell lines and high affinity for the
 essential proteins of SARS-CoV-2
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2251
_journal_page_last               2260
_journal_paper_doi               10.1039/D3NJ04142E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C13 H26 Cu N7 O2, H2 O, Cl'
_chemical_formula_sum            'C13 H28 Cl Cu N7 O3'
_chemical_formula_weight         429.41
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.679(6)
_cell_angle_beta                 103.872(5)
_cell_angle_gamma                106.779(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3648(4)
_cell_length_b                   11.0439(6)
_cell_length_c                   11.5384(8)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.6620
_cell_measurement_theta_min      3.4280
_cell_volume                     907.55(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -13.00  78.00   1.00   15.45    --   11.96  77.00 120.00   91
  2  \w    -76.00   9.00   1.00   15.45    --  -12.59 -57.00-150.00   85
  3  \w    -41.00  61.00   1.00   15.45    --  -12.59  57.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0144417000
_diffrn_orient_matrix_UB_12      -0.0167108000
_diffrn_orient_matrix_UB_13      0.0552923000
_diffrn_orient_matrix_UB_21      0.0804021000
_diffrn_orient_matrix_UB_22      -0.0058900000
_diffrn_orient_matrix_UB_23      -0.0053529000
_diffrn_orient_matrix_UB_31      0.0482793000
_diffrn_orient_matrix_UB_32      0.0710572000
_diffrn_orient_matrix_UB_33      0.0411402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.837
_diffrn_reflns_theta_min         2.715
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_recrystallization_method
'grown by slow evaporation from methanol/acetonitrile'
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0317
_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/[\s^2^(Fo^2^)+(0.0311P)^2^+0.8618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             4481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04142e2.cif
_cod_data_source_block           rwg2022apr_p166gau
_cod_depositor_comments          'Adding full bibliography for 7062965.cif.'
_cod_original_cell_volume        907.55(10)
_cod_database_code               7062965
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C13 H28 Cl Cu N7 O3'
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.655
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3C,H3D)
2.b Rotating group:
 N7(H7A,H7B)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6C,H6D)
2.d Aromatic/amide H refined with riding coordinates:
 N5(H5)
2.e X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              77127
_shelx_hkl_checksum              87431
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.900