A six-bladed impeller-like Cu18 nanocluster with S6 symmetry constructed from simple inorganic linkers
Zilu Zilu; Yifei Wang; Long Liu; Zhong Zhang; Fupei Liang; Chem.Commun. 48 (2012) 11689–; doi:10.1039/c2cc36056j

data_7108623
_publ_section_title
;
 A six-bladed impeller-like Cu18 nanocluster with S6 symmetry constructed
 from simple inorganic linkers
;
_journal_name_full               Chem.Commun.
_journal_page_first              11689
_journal_paper_doi               10.1039/c2cc36056j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C18 H54 Cu18 N6 O98 S20, 18(C4 H12 N O), 6(C3 H7 N O), 2(H O)'
_chemical_formula_sum            'C108 H314 Cu18 N30 O124 S20'
_chemical_formula_weight         5802.81
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            4
_cell_length_a                   28.00370(10)
_cell_length_b                   28.00370(10)
_cell_length_c                   28.00370(10)
_cell_measurement_reflns_used    23383
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      62.9884
_cell_measurement_theta_min      3.1358
_cell_volume                     21960.70(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      161(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76305
_diffrn_reflns_theta_full        63.72
_diffrn_reflns_theta_max         63.72
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    4.566
_exptl_absorpt_correction_T_max  0.4937
_exptl_absorpt_correction_T_min  0.3412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1346P)^2^+43.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                4930
_reflns_number_total             5936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36056j.txt
_cod_data_source_block           pa-3
_cod_original_cell_volume        21960.71(14)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               7108623