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_7241818
_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 H52 Cu4 N8 O10, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C56 H56 Cl2 Cu4 N8 O20'
_chemical_formula_weight         1486.14
_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-2016/6
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.8210(10)
_cell_angle_beta                 72.8270(10)
_cell_angle_gamma                68.2580(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3595(3)
_cell_length_b                   12.4592(4)
_cell_length_c                   14.5015(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.95
_cell_volume                     1495.86(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_min         3.218
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       prism
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.965
_exptl_transmission_factor_min   0.673
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0700P)^2^+1.3088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5719
_reflns_number_total             7353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01734e2.cif
_cod_data_source_block           1280Ex_0m_a
_cod_depositor_comments
'Adding full bibliography for 7241817--7241818.cif.'
_cod_database_code               7241818
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              48197