Crystal structure, solution properties and hydrolytic activity of an alkoxo-bridged dinuclear copper(ii) complex, as a ribonuclease model
Gajda, Tamás; Jancsó, Attila; Mikkola, Satu; Lönnberg, Harri; Sirges, Holger; Journal of the Chemical Society, Dalton Transactions  (2002) 1757–; doi:10.1039/b108948j

data_7011195
_publ_section_title
;
 Crystal structure, solution properties and hydrolytic activity of an
 alkoxo-bridged dinuclear copper(ii) complex, as a ribonuclease model
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1757
_journal_paper_doi               10.1039/b108948j
_journal_year                    2002
_chemical_formula_sum            'C28 H33 Cl2 Cu2 N4 O14 P'
_chemical_formula_weight         878.53
_chemical_name_common            '[Cu2(H-1bpdpo)(DPP)(CH3OH)(ClO4)]ClO4'
_chemical_name_systematic
; 
mu(1,1)-(N,N'-bis(2-pyridylmethyl)-1,3-diaminopropane-2-alkoxo)
mu(1,3)-diphenilphosphato dicopper(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2856(15)
_cell_length_b                   32.789(7)
_cell_length_c                   15.008(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      4.27
_cell_volume                     3583.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IDPS'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27024
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         270
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+8.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                5117
_reflns_number_total             6583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108948j.txt
_cod_data_source_block           '[Cu2(H-1bpdpo)(DPP)(CH3OH)(ClO4)]ClO4'
_cod_original_cell_volume        3583.7(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011195