Four Cu(ii) complexes based on antitumor chelators: synthesis, structure, DNA binding/damage, HSA interaction and enhanced cytotoxicity.
Liu, Ya-Hong; Li, Ang; Shao, Jia; Xie, Cheng-Zhi; Song, Xue-Qing; Bao, Wei-Guo; Xu, Jing-Yuan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8036–8049; doi:10.1039/c6dt00451b

data_7038989
_publ_section_title
;
 Four Cu(ii) complexes based on antitumor chelators: synthesis, structure,
 DNA binding/damage, HSA interaction and enhanced cytotoxicity.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8036
_journal_page_last               8049
_journal_paper_doi               10.1039/c6dt00451b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C14 H13 Br Cu N4 S'
_chemical_formula_weight         405.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-14 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                110.40(3)
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                109.26(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6615(19)
_cell_length_b                   11.803(2)
_cell_length_c                   15.561(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1539.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.072
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             395
_refine_diff_density_max         1.957
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1459P)^2^+23.3449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3408
_refine_ls_wR_factor_ref         0.3516
_reflns_number_gt                2519
_reflns_number_total             5382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00451b2.cif
_cod_data_source_block           11111
_cod_depositor_comments
;
Adding full bibliography for 7038988--7038991.cif.

2018-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H11 Br2 Cu2 N8 S2'
_cod_original_formula_weight         810.47
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1539.8(5)
_cod_database_code               7038989