Mixed ligand copper(ii) dicarboxylate complexes: the role of co-ligand hydrophobicity in DNA binding, double-strand DNA cleavage, protein binding and cytotoxicity.
Loganathan, Rangasamy; Ramakrishnan, Sethu; Ganeshpandian, Mani; Bhuvanesh, Nattamai S. P.; Palaniandavar, Mallayan; Riyasdeen, Anvarbatcha; Akbarsha, Mohamad Abdulkadhar; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10210–10227; doi:10.1039/c4dt03879g

data_7034807
_publ_section_title
;
 Mixed ligand copper(ii) dicarboxylate complexes: the role of co-ligand
 hydrophobicity in DNA binding, double-strand DNA cleavage, protein
 binding and cytotoxicity.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10210
_journal_page_last               10227
_journal_paper_doi               10.1039/c4dt03879g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C25 H23 Cu N3 O4, 2.4(H2 O)'
_chemical_formula_sum            'C25 H27.8 Cu N3 O6.4'
_chemical_formula_weight         536.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-04-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.02.26 svn.r3159 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.050(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6146(17)
_cell_length_b                   12.8338(7)
_cell_length_c                   18.1002(12)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_cell_volume                     4930.0(6)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.984
_diffrn_reflns_theta_max         23.984
_diffrn_reflns_theta_min         1.854
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_min  0.872849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0425 before and 0.0304 after correction.
The Ratio of minimum to maximum transmission is 0.8728.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0573P)^2^+11.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3029
_reflns_number_total             3870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03879g2.cif
_cod_data_source_block           mp1038
_cod_depositor_comments
'Adding full bibliography for 7034807--7034808.cif.'
_cod_original_formula_sum        'C25 H27.80 Cu N3 O6.40'
_cod_database_code               7034807
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5) O5(0.9) H5A(0.9) H5B(0.9) O6(0.8) H6A(0.8)
 H6B(0.8) O0AA(0.11) H0AA(0.11) H0AB(0.11) O1AA(0.09) H1AA(0.09) H1AB(0.09)
3.a Riding coordinates:
 O7(H7A,H7B), O0AA(H0AA,H0AB), O1AA(H1AA,H1AB)
3.b Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C17(H17A,H17B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C2(H2), C1(H1), C11(H11), C10(H10), C23(H23), C24(H24),
 C9(H9), C26(H26), C25(H25)
3.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'