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_4329152
_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         'C246 H264 Ni32 O54 S24'
_chemical_formula_sum            'C246 H264 Ni32 O54 S24'
_chemical_formula_weight         6732.73
_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                 93.4090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.5603(5)
_cell_length_b                   26.6097(6)
_cell_length_c                   32.2446(7)
_cell_measurement_reflns_used    9473
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.38
_cell_volume                     21035.9(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1654
_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       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            163687
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.3691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1526
_refine_ls_number_reflns         48655
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                15115
_reflns_number_total             48655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300550v_si_003.cif
_cod_data_source_block           e1717a
_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               4329152