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_7112648
_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 H216 Ni16 O84 S16'
_chemical_formula_sum            'C224 H216 Ni16 O84 S16'
_chemical_formula_weight         5704.29
_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                90.1750(10)
_cell_angle_beta                 99.6530(10)
_cell_angle_gamma                91.1890(10)
_cell_formula_units_Z            1
_cell_length_a                   18.4577(11)
_cell_length_b                   19.1682(11)
_cell_length_c                   25.4945(15)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.02
_cell_measurement_theta_min      2.25
_cell_volume                     8890.2(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42305
_diffrn_reflns_theta_full        18.02
_diffrn_reflns_theta_max         18.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1526
_refine_ls_number_reflns         12265
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0501
_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^)+(0.1180P)^2^+0.3333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                9797
_reflns_number_total             12265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47420h.txt
_cod_data_source_block           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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112648