Homo- and heteroleptic trimethoxy terpyridine-Cu(ii) complexes: synthesis, characterization, DNA/BSA binding, DNA cleavage and cytotoxicity studies.
Jain, Surbhi; Bhar, Kishalay; Kumar, Sandeep; Bandyopadhyaya, Shreetama; Tapryal, Suman; Mandal, Chandi C.; Sharma, Anuj K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4100–4113; doi:10.1039/d0dt00209g

data_7703612
_publ_section_title
;
 Homo- and heteroleptic trimethoxy terpyridine-Cu(ii) complexes:
 synthesis, characterization, DNA/BSA binding, DNA cleavage and
 cytotoxicity studies.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4100
_journal_page_last               4113
_journal_paper_doi               10.1039/d0dt00209g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C38 H32 Cl2 Cu N6 O11'
_chemical_formula_weight         883.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.406(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.078(5)
_cell_length_b                   12.031(3)
_cell_length_c                   17.935(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.88
_cell_volume                     3777.8(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.2052
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69099
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    0.791
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1812
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+13.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5370
_reflns_number_total             6633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00209g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7703612--7703614.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H64 Cl4 Cu2 N12 O22'
_cod_original_formula_weight         1766.27
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3778.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703612
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19631