Template synthesis, DNA binding, antimicrobial activity, Hirshfeld surface analysis, and 1D helical supramolecular structure of a novel binuclear copper(ii) Schiff base complex
Goudarziafshar, Hamid; Yousefi, Somaieh; Abbasi Tyula, Yunes; Dušek, Michal; Eigner, Václav; RSC Advances 12 (2022) 13580–13592; doi:10.1039/D2RA00719C

data_7244892
_publ_section_title
;
 Template synthesis, DNA binding, antimicrobial activity, Hirshfeld
 surface analysis, and 1D helical supramolecular structure of a novel
 binuclear copper(ii) Schiff base complex
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13580
_journal_page_last               13592
_journal_paper_doi               10.1039/D2RA00719C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C46 H42 Cu2 N6 O10, 2(C H4 O)'
_chemical_formula_sum            'C48 H50 Cu2 N6 O12'
_chemical_formula_weight         1030
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3185(4)
_cell_length_b                   17.6483(7)
_cell_length_c                   15.7257(8)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      5.02
_cell_volume                     2258.61(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7789
_diffrn_reflns_theta_full        66.71
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a	
   Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.5146
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    97
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0487
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                3512
_reflns_number_total             3911
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2ra00719c2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7244892
_publcif_datablock.id            {71eee323-7126-495d-8092-cd5d977c954b}