An interdigitated functionally rigid [2]rotaxane.
Yoon, Il; Miljanić, Ognjen S; Benítez, Diego; Khan, Saeed I; Stoddart, J Fraser; Chemical communications (Cambridge, England)  (2008) 4561–4563; doi:10.1039/b808005d

data_7103370
_publ_section_title
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 An interdigitated functionally rigid [2]rotaxane.
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_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4561
_journal_page_last               4563
_journal_paper_doi               10.1039/b808005d
_journal_year                    2008
_chemical_formula_moiety         'C56 H62 O6, C36 H32 N4, 4(F6 P),5(C2 H3 N)'
_chemical_formula_sum            'C102 H109 F24 N9 O6 P4'
_chemical_formula_weight         2136.86
_chemical_name_systematic
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?
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_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           SHELXTL
_cell_angle_alpha                90.064(2)
_cell_angle_beta                 99.6280(10)
_cell_angle_gamma                110.5490(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7352(2)
_cell_length_b                   14.0183(3)
_cell_length_c                   31.6155(6)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.11
_cell_measurement_theta_min      2.84
_cell_volume                     5199.66(17)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67667
_diffrn_reflns_theta_full        61.31
_diffrn_reflns_theta_max         61.31
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00139(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         15208
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2640
_reflns_number_gt                5646
_reflns_number_total             15208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808005d.txt
_cod_data_source_block           14PF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7103370