Binding of copper(ii) polypyridyl complexes to DNA and consequences for DNA-based asymmetric catalysis.
Draksharapu, Apparao; Boersma, Arnold J.; Leising, Miriam; Meetsma, Auke; Browne, Wesley R.; Roelfes, Gerard; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3647–3655; doi:10.1039/c4dt02733g

data_7033184
_publ_section_title
;
 Binding of copper(ii) polypyridyl complexes to DNA and consequences for
 DNA-based asymmetric catalysis.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3647
_journal_page_last               3655
_journal_paper_doi               10.1039/c4dt02733g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H12 Cu N4 O6'
_chemical_formula_sum            'C12 H12 Cu N4 O6'
_chemical_formula_weight         371.80
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2006-04-10  11:03:32'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 280206)
 SHELXL97-2 & Manual Editing 
;
_audit_update_record
;
?

2013-03-16 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 107.041(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4772(8)
_cell_length_b                   8.7255(6)
_cell_length_c                   15.469(1)
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.62
_cell_volume                     1481.12(17)
_computing_cell_refinement       'SAINTPLUS,(Bruker, 2000)'
_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_data_reduction        'XPREP,(Bruker, 2000)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2006) 
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13181
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2001))'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.8004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                3202
_reflns_number_total             3665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt02733g2.cif
_cod_data_source_block           Q1103
_cod_depositor_comments          'Adding full bibliography for 7033184.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7033184
_vrn_publ_code_void_volume       56.6
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0