Self-Assembly of a 3-D Triply Interlocked Chiral [2]Catenane
Aleema Westcott; Julie Fisher; Lindsay P. Harding; Pierre Rizkallah; Michaele J. Hardie; Journal of the American Chemical Society 130 (2008) 2950–2951; doi:10.1021/ja8002149

data_4107540
_publ_contact_author_email       ' m.j.hardie@leeds.ac.uk '
_publ_contact_author_fax         ' 44 - 113 - 343 6565'
_publ_contact_author_name        ' Michaele J. Hardie'
_publ_section_title
;
 Self-Assembly of a 3-D Triply Interlocked Chiral [2]Catenane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2950
_journal_page_last               2951
_journal_paper_doi               10.1021/ja8002149
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C120 H108 N18 O30 Zn3'
_chemical_formula_weight         2478.35
_chemical_name_systematic
;
 bis[di{(\+-)-2,7,12-trimethoxy-3,8,13-tris
 (4-[4'-methyl-2,2'-bipyridyl]benzyloxy)
 -10,15-dihydro-5H-tribenzo[a,d,g]cyclononene}trinitrodizinc(II)] nitrate 
 dimethylsulfoxide clathrate 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            12
_cell_length_a                   25.278(6)
_cell_length_b                   25.278(6)
_cell_length_c                   86.34(4)
_cell_measurement_temperature    150(2)
_cell_volume                     47778(3)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            'APEXII CCD'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79720
_diffrn_reflns_av_R_equivalents  0.1856
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            45371
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             15408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.3044
_reflns_number_gt                3003
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8002149-file001.cif
_cod_data_source_block           c:
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C240 H216 N36 O60 Zn6'
_cod_original_formula_weight         4956.71
_cod_original_formula_units_Z            6
_cod_original_cell_volume        47778(29)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4107540