Catalysis of a 1,3-dipolar reaction by distorted DNA incorporating a heterobimetallic platinum (II) and copper (II) complex
Rivilla de la Cruz, Iván; de Cózar, Abel; Schäfer, Thomas; Hernandez, Frank J.; Bittner, Alexander M.; Eleta, Aitziber; Aboudzadeh, Ali; SANTOS, JOSE IGNACIO; Miranda, José Ignacio; Cossio, Fernando; Chem. Sci.  (2017) –; doi:10.1039/C7SC02311A

data_1546793
_publ_section_title
;
 Catalysis of a 1,3-dipolar reaction by distorted DNA incorporating a
 heterobimetallic platinum (II) and copper (II) complex
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02311A
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H20 N2 O4'
_chemical_formula_sum            'C21 H20 N2 O4'
_chemical_formula_weight         364.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_date             2014-10-24T13:31:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                113.132(7)
_cell_angle_beta                 92.441(5)
_cell_angle_gamma                103.376(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1168(3)
_cell_length_b                   12.5792(10)
_cell_length_c                   13.3742(10)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.455
_cell_measurement_theta_min      4.106
_cell_measurement_wavelength     1.54184
_cell_volume                     910.36(12)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega -110.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  -37.0000  120.0000 92

  2 omega  -87.00   15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756   19.0000  -30.0000 102

  3 omega    4.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000   30.0000 74

  4 omega -107.00  -35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  111.0000 -120.0000 72

  5 omega -111.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000  120.0000 100

  6 omega   35.00   66.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 31

  7 omega   79.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 63

  8 omega   86.00  152.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 66

  9 omega   47.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   60.0000 33

 10 omega   46.00  147.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 101

 11 omega   38.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 38

 12 omega   44.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 27

 13 omega   35.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 75

 14 omega   44.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 25

 15 omega   37.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 32

 16 omega   83.00  158.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 75

 17 omega   73.00  100.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 27

 18 omega   34.00   61.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 27

 19 omega   35.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 33

 20 omega   40.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 25

 21 omega   47.00   97.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 50

 22 omega   90.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -120.0000 25

 23 omega   44.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   30.0000 72

 24 omega   95.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000   60.0000 27

 25 omega   80.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 38

 26 omega   24.00   79.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000   60.0000 55

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.2180576
_diffrn_orient_matrix_UB_12      0.005749
_diffrn_orient_matrix_UB_13      -0.0534875
_diffrn_orient_matrix_UB_21      0.0252752
_diffrn_orient_matrix_UB_22      -0.1128696
_diffrn_orient_matrix_UB_23      0.0135201
_diffrn_orient_matrix_UB_31      -0.1426718
_diffrn_orient_matrix_UB_32      -0.0797368
_diffrn_orient_matrix_UB_33      -0.1140329
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6540
_diffrn_reflns_theta_full        68.99
_diffrn_reflns_theta_max         68.99
_diffrn_reflns_theta_min         3.97
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.4
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1288P)^2^+1.3754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                3103
_reflns_number_total             3381
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7sc02311a2.cif
_cod_data_source_block           a2014221_ac55
_cod_original_cell_volume        910.36(11)
_cod_database_code               1546793