Bottom-Up Self-Assembly of the Sphere-Shaped Icosametallic Oxo Clusters {Cu20} and {Cu12Zn8}.
Chen, Juan; Zhou, Hulan; Xu, Feng; Inorganic chemistry 55 (2016) 4695–4697; doi:10.1021/acs.inorgchem.6b00487

data_4347688
_publ_section_title
;
 Bottom-Up Self-Assembly of the Sphere-Shaped Icosametallic Oxo Clusters
 {Cu20} and {Cu12Zn8}.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4695
_journal_page_last               4697
_journal_paper_doi               10.1021/acs.inorgchem.6b00487
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C59 H176 Cu20 N10 O65'
_chemical_formula_weight         3336.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                72.7130(10)
_cell_angle_beta                 79.3350(10)
_cell_angle_gamma                75.4680(10)
_cell_formula_units_Z            1
_cell_length_a                   13.7160(10)
_cell_length_b                   15.7199(11)
_cell_length_c                   16.0275(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3171.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-CCD
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18368
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  0.5673
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+5.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                7847
_reflns_number_total             11162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00487_si_002.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4347688