Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.
Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina; Journal of medicinal chemistry 56 (2013) 7416–7430; doi:10.1021/jm400965m

data_1512250
_publ_section_title
;
 Novel mixed-ligand copper(i) complexes: role of diimine ligands on
 cytotoxicity and genotoxicity.
;
_journal_issue                   18
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              7416
_journal_page_last               7430
_journal_paper_doi               10.1021/jm400965m
_journal_volume                  56
_journal_year                    2013
_chemical_formula_moiety         'C23 H20 Br Cu N7 P, 2(C3 H7 N O)'
_chemical_formula_sum            'C29 H34 Br Cu N9 O2 P'
_chemical_formula_weight         715.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8.00000
_cell_length_a                   39.605(8)
_cell_length_b                   14.234(3)
_cell_length_c                   11.434(2)
_cell_measurement_reflns_used    18334
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      60.9748
_cell_measurement_theta_min      3.2890
_cell_volume                     6409(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 16.1274
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
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omega____ theta____ kappa____ phi______ frames
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  2 omega  -99.00  -40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -31.2883  179.0000    0.0000 59

  3 omega -102.00  -32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -31.2883  179.0000  -90.0000 70

  4 omega  -14.00   15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       31.2883  -38.0000  120.0000 29

  5 omega   90.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000    0.0000 28

  6 omega   90.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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  7 omega   19.00  111.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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  8 omega   91.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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  9 omega   92.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000  -30.0000 26

 10 omega   91.00  117.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000   30.0000 26

 11 omega   91.00  117.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000 -180.0000 26

 12 omega   91.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000  -90.0000 27

 13 omega  128.00  166.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   15.0000  -30.0000 38

 14 omega   40.00   92.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   15.0000  -30.0000 52

 15 omega   90.00  116.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000  -60.0000 26

 16 omega   90.00  117.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -45.0000 -150.0000 27

 17 omega  103.00  156.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  114.0000 -160.0000 53

 18 omega   73.00  141.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  179.0000  -90.0000 68

 19 omega  -99.00    1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 20 omega  -33.00    2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 21 omega -104.00  -68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -31.2883  -77.0000 -120.0000 36

 22 omega -104.00    2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 23 omega -104.00   -3.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -31.2883  -77.0000   90.0000 101

 24 omega  -84.00   11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -31.2883  114.0000 -160.0000 95

 25 omega  -29.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       31.2883  -38.0000  -90.0000 56

 26 omega  -37.00    6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       31.2883  -38.0000 -180.0000 43

 27 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000  120.0000 26

 28 omega  -58.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000 -150.0000 27

 29 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000  173.0000 26

 30 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000   90.0000 26

 31 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000 -120.0000 26

 32 omega  -58.00  -32.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -75.0000   21.0000 26

 33 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000    0.0000 26

 34 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000  -90.0000 26

 35 omega  -56.00  -30.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -79.0000  -62.0000 26

 36 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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 37 omega  -56.00  -30.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -79.0000  -37.0000 26

 38 omega  -57.00  -31.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      -64.5000  -77.0000  150.0000 26

 39 omega  122.00  148.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  -60.0000 26

 40 omega   58.00  140.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000   90.0000 82

 41 omega   58.00  149.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000   30.0000 91

 42 omega   58.00  125.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000 -150.0000 67

 43 omega   58.00  139.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  120.0000 81

 44 omega   58.00  117.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  -60.0000 59

 45 omega   39.00  113.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  -77.0000   30.0000 74

 46 omega   58.00  137.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000 -180.0000 79

 47 omega   90.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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 48 omega   58.00  143.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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 49 omega   92.00  142.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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 50 omega  125.00  151.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
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 51 omega   58.00   91.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000 -120.0000 33

 52 omega   58.00   88.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  -90.0000 30

 53 omega   76.00  116.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232 -114.0000  -19.0000 40

 54 omega  115.00  153.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  -30.0000 38

 55 omega   58.00  103.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  -30.0000 45

 56 omega   58.00  142.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000    0.0000 84

 57 omega   80.00  148.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232  179.0000  -30.0000 68

 58 omega   58.00  139.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       90.9232   77.0000  150.0000 81

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33331
_diffrn_reflns_theta_full        58.86
_diffrn_reflns_theta_max         61.05
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+4.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                4137
_reflns_number_total             4890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm400965m_si_002.cif
_cod_data_source_block           exp_68
_cod_database_code               1512250