One-pot crystallization of two 1,4-cyclohexanedicarboxylate-based tetranuclear Cu(ii) compounds and their DNA binding affinities
Akhtaruzzaman,; Mohammad, Mukti; Khan, Samim; Dutta, Basudeb; Maity, Suvendu; Naaz, Sanobar; Alam, Seikh Mafiz; Ghosh, Prasanta; Islam, Md. Maidul; Mir, Mohammad Hedayetullah; CrystEngComm 23 (2021) 1091–1098; doi:10.1039/D0CE01734E

data_7241817
_publ_section_title
;
 One-pot crystallization of two 1,4-cyclohexanedicarboxylate-based
 tetranuclear Cu(ii) compounds and their DNA binding affinities
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1091
_journal_page_last               1098
_journal_paper_doi               10.1039/D0CE01734E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C56 H56 Cl4 Cu4 N8 O28'
_chemical_formula_sum            'C56 H56 Cl4 Cu4 N8 O28'
_chemical_formula_weight         1685.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.200(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5466(3)
_cell_length_b                   17.6942(6)
_cell_length_c                   20.2248(7)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.17
_cell_volume                     3351.30(19)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.354
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.924
_exptl_transmission_factor_min   0.792
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+3.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6429
_reflns_number_total             8321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01734e2.cif
_cod_data_source_block           1285_a
_cod_depositor_comments
'Adding full bibliography for 7241817--7241818.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241817
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              15020