Modular Assembly of Metal-Organic Supercontainers Incorporating Sulfonylcalixarenes
Feng-Rong Dai; Zhenqiang Wang; Journal of the American Chemical Society 134 (2012) 8002–8005; doi:10.1021/ja300095j

data_4117931
_publ_section_title
;
 Modular Assembly of Metal-Organic Supercontainers Incorporating
 Sulfonylcalixarenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8002
_journal_page_last               8005
_journal_paper_doi               10.1021/ja300095j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C216 H156 Co24 O126 S24'
_chemical_formula_sum            'C216 H156 Co24 O126 S24'
_chemical_formula_weight         6951.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.7198(7)
_cell_length_b                   25.7198(7)
_cell_length_c                   60.934(3)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.27
_cell_volume                     34908(2)
_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      100(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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            65400
_diffrn_reflns_theta_full        19.35
_diffrn_reflns_theta_max         19.35
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10476
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                5625
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300095j_si_006.cif
_cod_data_source_block           MOSC-3-Co
_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 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4117931