Tandem Hetero-Catenation: Templating and Self-Assembly in the Mutual Closure of Two Different Interlocking Rings
Darren G. Hamilton; Neil Feeder; Luca Prodi; Simon J. Teat; William Clegg; Jeremy K. M. Sanders; Journal of the American Chemical Society 120 (1998) 1096–1097; doi:10.1021/ja9731884

data_4116677
_publ_section_title
;
 Tandem Hetero-Catenation: Templating and Self-Assembly in the Mutual
 Closure of Two Different Interlocking Rings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1096
_journal_page_last               1097
_journal_paper_doi               10.1021/ja9731884
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        'see manuscript no. JA9731884-266'
_chemical_formula_moiety         'C66 H44 N4 O15, C2 H6 O1 S1'
_chemical_formula_sum            'C68 H50 N4 O16 S'
_chemical_formula_weight         1211.18
_chemical_melting_point          550
_chemical_name_common            'triacetylenic catenane'
_chemical_name_systematic
; 
 [2]-{[Cyclobis-(pyromellitimide-hexa-2,4-diyne)]-[heptaoxadiyne- 
 [13.8]-1,5-naphthalenophane]}catenane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.599(3)
_cell_length_b                   36.902(7)
_cell_length_c                   12.546(3)
_cell_measurement_temperature    160(2)
_cell_volume                     5791(3)
_computing_cell_refinement       'SIEMENS, SMART (1996)'
_computing_data_collection       'SIEMENS, SMART (1996)'
_computing_data_reduction        'SIEMENS, SMART (1996)'
_computing_molecular_graphics    'CERIUS (MSI, 1997)'
_computing_publication_material  'SHELXl-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       smart
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6879
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35094
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.915
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         -0.349
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1594
_refine_ls_wR_factor_obs         0.1387
_reflns_number_observed          7207
_reflns_number_total             12871
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9731884.cif
_cod_data_source_block           js9707
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5790.7(20)
_cod_original_formula_sum        'C68 H50 N4 O16 S1'
_cod_database_code               4116677