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_1546794
_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         'C18 H16 N2 O4 S1'
_chemical_formula_sum            'C18 H16 N2 O4 S'
_chemical_formula_weight         356.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-18T14:02:15-00:00
_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                90
_cell_angle_beta                 101.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.58750(10)
_cell_length_b                   25.7074(3)
_cell_length_c                   10.05520(10)
_cell_measurement_reflns_used    8343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.427
_cell_measurement_theta_min      4.783
_cell_measurement_wavelength     1.54184
_cell_volume                     1670.13(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -64.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256   37.0000  -30.0000 93

  2 omega -122.00  -96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  -86.0000 -105.0000 26

  3 omega  -35.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8256  -37.0000   30.0000 100

  4 omega  -37.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000 -180.0000 26

  5 omega  -63.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000   30.0000 51

  6 omega   43.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 26

  7 omega   39.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 32

  8 omega   51.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 26

  9 omega  102.00  154.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -30.0000 52

 10 omega   82.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 75

 11 omega   49.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -30.0000 44

 12 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 25

 13 omega   47.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 30

 14 omega   87.00  133.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 46

 15 omega   79.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 77

 16 omega   30.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8256 -125.0000 -150.0000 67

 17 omega   31.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8256    0.0000   30.0000 94

 18 omega  -36.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000  -90.0000 30

 19 omega -167.00 -141.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -94.0000  -90.0000 26

 20 omega   56.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  150.0000 32

 21 omega   45.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 33

 22 omega   34.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -150.0000 70

 23 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 25

 24 omega   38.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 25

 25 omega   62.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 54

 26 omega   53.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -90.0000 52

 27 omega   43.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 29

 28 omega   43.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 71

 29 omega   54.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 42

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.110845
_diffrn_orient_matrix_UB_12      0.0368431
_diffrn_orient_matrix_UB_13      -0.1117975
_diffrn_orient_matrix_UB_21      0.0384655
_diffrn_orient_matrix_UB_22      -0.038881
_diffrn_orient_matrix_UB_23      -0.1090747
_diffrn_orient_matrix_UB_31      -0.207506
_diffrn_orient_matrix_UB_32      -0.0268733
_diffrn_orient_matrix_UB_33      0.0044406
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13442
_diffrn_reflns_theta_full        72.49
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         4.8
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.5837
_exptl_crystal_size_mid          0.1874
_exptl_crystal_size_min          0.1214
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.7213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                3105
_reflns_number_total             3306
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7sc02311a2.cif
_cod_data_source_block           a2014220_ac53
_cod_database_code               1546794