Copper(I)-Phosphine Polypyridyl Complexes: Synthesis, Characterization, DNA/HSA Binding Study, and Antiproliferative Activity.
Villarreal, Wilmer; Colina-Vegas, Legna; Visbal, Gonzalo; Corona, Oscar; Corrêa, Rodrigo S; Ellena, Javier; Cominetti, Marcia Regina; Batista, Alzir Azevedo; Navarro, Maribel; Inorganic chemistry 56 (2017) 3781–3793; doi:10.1021/acs.inorgchem.6b02419

data_4345539
_publ_section_title
;
 Copper(I)-Phosphine Polypyridyl Complexes: Synthesis, Characterization,
 DNA/HSA Binding Study, and Antiproliferative Activity.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3781
_journal_page_last               3793
_journal_paper_doi               10.1021/acs.inorgchem.6b02419
_journal_volume                  56
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H40 Cu N4 P2, N O3, C H4 O'
_chemical_formula_sum            'C55 H44 Cu N5 O4 P2'
_chemical_formula_weight         964.43
_chemical_name_common            cupph3dppz
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-06-11T15:23:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.838(5)
_cell_angle_beta                 104.240(5)
_cell_angle_gamma                110.147(5)
_cell_formula_units_Z            2
_cell_length_a                   10.794(5)
_cell_length_b                   14.658(5)
_cell_length_c                   16.234(5)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.95
_cell_measurement_wavelength     0.71073
_cell_volume                     2296.6(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.795798E-1
_diffrn_orient_matrix_UB_12      0.59743E-1
_diffrn_orient_matrix_UB_13      0.365325E-1
_diffrn_orient_matrix_UB_21      -0.643439E-1
_diffrn_orient_matrix_UB_22      0.346466E-1
_diffrn_orient_matrix_UB_23      0.33375E-2
_diffrn_orient_matrix_UB_31      -0.136877E-1
_diffrn_orient_matrix_UB_32      -0.264602E-1
_diffrn_orient_matrix_UB_33      0.532671E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17414
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.6
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.030(3)
_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   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                5932
_reflns_number_total             9735
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b02419_si_002.cif
_cod_data_source_block           cupph3dppz
_cod_depositor_comments          'Adding full bibliography for 4345539.cif.'
_cod_database_code               4345539