A giant coordination cage based on sulfonylcalix[4]arenes.
Du, Shangchao; Hu, Chunhua; Xiao, Ji-Chang; Tan, Huaqiao; Liao, Wuping; Chemical communications (Cambridge, England) 48 (2012) 9177–9179; doi:10.1039/c2cc34265k

data_7112540
_publ_section_title
;
 A giant coordination cage based on sulfonylcalix[4]arenes.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9177
_journal_page_last               9179
_journal_paper_doi               10.1039/c2cc34265k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C504 H390 Co24 O126 S24'
_chemical_formula_sum            'C504 H390 Co24 O126 S24'
_chemical_formula_weight         10645.92
_chemical_name_common            (Co24(OH)6(C40H44S4O12)6(C33H15O6)8)
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   37.232(13)
_cell_length_b                   37.232(13)
_cell_length_c                   60.29(3)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      14.01
_cell_measurement_theta_min      2.17
_cell_volume                     83575(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w 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  0.1398
_diffrn_reflns_av_sigmaI/netI    0.2306
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            322869
_diffrn_reflns_theta_full        15.93
_diffrn_reflns_theta_max         15.93
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.8613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10908
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.84
_exptl_crystal_size_min          0.65
_platon_squeeze_details
;
R factors from the data before SQUEEZE:
_refine_ls_R_factor_all 0.4049
_refine_ls_R_factor_gt 0.2966
_refine_ls_wR_factor_ref 0.6278
_refine_ls_wR_factor_gt 0.5931
;
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         10252
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                4023
_reflns_number_total             10252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34265k.txt
_cod_data_source_block           3-Co-BTE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        83575(59)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7112540