Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers
Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang; Chem.Commun. 50 (2014) 5385–; doi:10.1039/C3CC47420H

data_7112649
_publ_section_title
;
 Modulating guest binding in sulfonylcalixarene-based metal-organic
 supercontainers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5385
_journal_paper_doi               10.1039/C3CC47420H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C224 H208 Ni16 O108 S24, 4(C9 H27 N3 Ni O6)'
_chemical_formula_sum            'C260 H316 N12 Ni20 O132 S24'
_chemical_formula_weight         7664.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.250(2)
_cell_angle_beta                 97.364(2)
_cell_angle_gamma                92.921(2)
_cell_formula_units_Z            1
_cell_length_a                   21.147(4)
_cell_length_b                   26.432(5)
_cell_length_c                   28.226(5)
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      1.68
_cell_volume                     14877(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            114427
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.6327
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.67
_platon_squeeze_details
;
;
_refine_diff_density_max         5.055
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1990
_refine_ls_number_reflns         46225
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.2202
_refine_ls_R_factor_gt           0.1972
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.5000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5824
_refine_ls_wR_factor_ref         0.6248
_reflns_number_gt                30207
_reflns_number_total             46225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47420h.txt
_cod_data_source_block           2-Ni
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112649