Hydrolytic Protein Cleavage Mediated by Unusual Mononuclear Copper(II) Complexes: X-ray Structures and Solution Studies
Mauricio C. B. de Oliveira; Marciela Scarpellini; Ademir Neves; Hernán Terenzi; Adailton J. Bortoluzzi; Bruno Szpoganics; Alessandra Greatti; Antônio S. Mangrich; Emanuel M. de Souza; Pablo M. Fernandez; Marcia R. Soares; Inorganic Chemistry 44 (2005) 921–929; doi:10.1021/ic0485864

data_4308548
_publ_contact_author_address
;
    Depto. Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)3316888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)3316826
_publ_section_title
;
Hydrolytic Protein Cleavage Mediated by Unusual Mononuclear Copper(II)
Complexes: X-ray Structures and Solution Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              921
_journal_page_last               929
_journal_paper_doi               10.1021/ic0485864
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
;
C21 H21 Cl2 Cu N3 O2, 2(H2 O)
;
_chemical_formula_sum            'C21 H25 Cl2 Cu N3 O4'
_chemical_formula_weight         517.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                103.89(3)
_cell_angle_beta                 90.74(3)
_cell_angle_gamma                110.61(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8070(16)
_cell_length_b                   8.8175(18)
_cell_length_c                   17.929(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.64
_cell_measurement_theta_min      8.37
_cell_volume                     1115.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w--2\q
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.1956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3188
_reflns_number_total             3947
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic0485864rom20041008_111340_2.cif
_cod_data_source_block           C21H25Cl2CuN3O4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.1956P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.1956P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1115.0(4)
_cod_database_code               4308548