Synthesis, Structure, Spectroscopic Characterization, and Protein Binding Affinity of New Water-Soluble Hetero- and Homometallic Tetranuclear [CuII2ZnII2] and [CuII4] Clusters
Ayan Patra; Tamal K. Sen; Atanu Ghorai; Ghezai T. Musie; Swadhin K. Mandal; Utpal Ghosh; Manindranath Bera; Inorganic Chemistry 52 (2013) 2880–2890; doi:10.1021/ic302099y

data_4334098
_publ_section_title
;
 Synthesis, Structure, Spectroscopic Characterization, and Protein Binding
 Affinity of New Water-Soluble Hetero- and Homometallic Tetranuclear
 [CuII2ZnII2] and [CuII4] Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2880
_journal_page_last               2890
_journal_paper_doi               10.1021/ic302099y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C46 H Cu4 K2 N4 O20'
_chemical_formula_weight         1261.87
_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                109.399(4)
_cell_angle_beta                 103.984(4)
_cell_angle_gamma                99.382(4)
_cell_formula_units_Z            3
_cell_length_a                   13.9984(9)
_cell_length_b                   17.3764(12)
_cell_length_c                   18.4280(12)
_cell_measurement_temperature    296(2)
_cell_volume                     3955.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54621
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.826
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1857
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          3.201
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1515P)^2^+10.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                11019
_reflns_number_total             17120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302099y_si_003.cif
_cod_data_source_block           tks_2
_cod_database_code               4334098