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_4347690
_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            'C53 H168 Cu20 N8 O70'
_chemical_formula_weight         3308.75
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5194(9)
_cell_length_b                   16.5194(9)
_cell_length_c                   21.640(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5905.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43313
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.615
_exptl_absorpt_correction_T_max  0.5317
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+10.2126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                5817
_reflns_number_total             7419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00487_si_003.cif
_cod_data_source_block           ww
_cod_original_cell_volume        5905.4(8)
_cod_original_sg_symbol_H-M      P42/n
_cod_database_code               4347690