Giant Core-Shell Nanospherical Clusters Composed of 32 Co or 32 Ni Atoms Held by 6p-tert-Butylthiacalix[4]arene Units
Alexandre Gehin; Sylvie Ferlay; Jack M. Harrowfield; D. Fenske; Nathalie Kyritsakas; Mir Wais Hosseini; Inorganic Chemistry 51 (2012) 5481–5486; doi:10.1021/ic300550v

data_4329153
_publ_section_title
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 Giant Core-Shell Nanospherical Clusters Composed of 32 Co or 32 Ni Atoms
 Held by 6p-tert-Butylthiacalix[4]arene Units
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5481
_journal_page_last               5486
_journal_paper_doi               10.1021/ic300550v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
6(C40H44O4S4),Co32,6(CH3OH),16O,8(OH),3(C3H7NO),3(C2H6OS)
_chemical_formula_sum            'C261 H335 Co32 N3 O60 S27'
_chemical_formula_weight         7225.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.2370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.7390(7)
_cell_length_b                   26.8037(7)
_cell_length_c                   32.6310(9)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.51
_cell_volume                     21578.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            149389
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.867
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1833
_refine_ls_number_reflns         48887
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1897P)^2^+0.4490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.3016
_reflns_number_gt                27606
_reflns_number_total             48887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300550v_si_004.cif
_cod_data_source_block           e1794a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4329153