Trinuclear Copper(II) Complex Showing High Selectivity for the Hydrolysis of 2'-5' over 3'-5' for UpU and 3'-5' over 2'-5' for ApA Ribonucleotides
Makoto Komiyama; Shinichiro Kina; Kazunari Matsumura; Jun Sumaoka; Suzanne Tobey; Vincent M. Lynch; Eric Anslyn; Journal of the American Chemical Society 124 (2002) 13731–13736; doi:10.1021/ja020877t

data_4115302
_publ_section_title
;
 Trinuclear Copper(II) Complex Showing High Selectivity for the Hydrolysis
 of 2'-5' over 3'-5' for UpU and 3'-5' over 2'-5' for ApA Ribonucleotides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13731
_journal_page_last               13736
_journal_paper_doi               10.1021/ja020877t
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C113 H158 Cl12 Cu6 N18 O11'
_chemical_formula_weight         1375.61
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.494(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1429(3)
_cell_length_b                   33.2454(8)
_cell_length_c                   15.7008(4)
_cell_measurement_temperature    153(2)
_cell_volume                     6318.9(3)
_computing_data_collection       KappaCCD
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18056
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needles
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         18056
_refine_ls_number_restraints     967
_refine_ls_restrained_S_all      1.855
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                11011
_reflns_number_total             18056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020877t_s1.cif
_cod_data_source_block           cuhex
_cod_database_code               4115302