Constructions of two polycatenanes and one polypseudo-rotaxane by discrete tetrahedral cages and stool-like building units
Long Jiang; Ping Ju; Xian-Rui Meng; Xiao-Jun Kuang; Tong-Bu Lu; Scientific Reports 2 (2012) 668–; doi:10.1038/srep00668

data_1548644
_publ_section_title
;
 Constructions of two polycatenanes and one polypseudo-rotaxane by
 discrete tetrahedral cages and stool-like building units
;
_journal_name_full               'Scientific Reports'
_journal_page_first              668
_journal_paper_doi               10.1038/srep00668
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '(C138 H193 N28 O24 Ni6), (ClO4), 31(H2O)'
_chemical_formula_sum            'C138 H255 Cl N28 Ni6 O59'
_chemical_formula_weight         3638.41
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.8793(2)
_cell_length_b                   32.8793(2)
_cell_length_c                   32.8793(2)
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.8686
_cell_measurement_theta_min      2.3248
_cell_volume                     35544.1(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      150(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23568
_diffrn_reflns_theta_full        54.98
_diffrn_reflns_theta_max         54.98
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             15488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.3382
_refine_ls_R_factor_gt           0.2969
_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^)+(0.0007P)^2^+8000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5090
_refine_ls_wR_factor_ref         0.5163
_reflns_number_gt                589
_reflns_number_total             1076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Sci-Rep-2012-2-668-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Fd-3m
_cod_original_formula_sum        'C138 H255 N28 O59 Cl Ni6'
_cod_database_code               1548644