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_4334097
_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            'C47 H62 Cu2 N4 Na4 O30 Zn2'
_chemical_formula_weight         1512.78
_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                77.940(3)
_cell_angle_beta                 68.504(3)
_cell_angle_gamma                64.402(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0024(9)
_cell_length_b                   15.4647(9)
_cell_length_c                   17.0062(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.3
_cell_volume                     3084.5(3)
_computing_cell_refinement       Bruker
_computing_data_collection       Bruker
_computing_data_reduction        Bruker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick,1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       /W-scan
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49119
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       Block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         17818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0913P)^2^+2.3555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                12181
_reflns_number_total             17818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302099y_si_002.cif
_cod_data_source_block           tks_1
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum
'C31.33 H41.33 Cu1.33 N2.67 Na2.67 O20 Zn1.33'
_cod_original_formula_weight         1008.52
_cod_original_formula_units_Z            3
_cod_database_code               4334097