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_4117927
_publ_section_title
;
 Modular Assembly of Metal-Organic Supercontainers Incorporating
 Sulfonylcalixarenes
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_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         'C312 H300 Ni24 O126 S24'
_chemical_formula_sum            'C312 H300 Ni24 O126 S24'
_chemical_formula_weight         8243.90
_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                   26.0148(12)
_cell_length_b                   26.0148(12)
_cell_length_c                   43.710(4)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.17
_cell_volume                     29582(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            143498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8448
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         4.218
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         13204
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2800P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                9422
_reflns_number_total             13204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300095j_si_002.cif
_cod_data_source_block           MOSC-1-Ni
_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               4117927