A synthetic molecular pentafoil knot.
Ayme, Jean-François; Beves, Jonathon E.; Leigh, David A.; McBurney, Roy T.; Rissanen, Kari; Schultz, David; Nature chemistry 4 (2012) 15–20; doi:10.1038/nchem.1193

data_1508163
_publ_section_title
;
 A synthetic molecular pentafoil knot.
;
_journal_issue                   1
_journal_name_full               'Nature chemistry'
_journal_page_first              15
_journal_page_last               20
_journal_paper_doi               10.1038/nchem.1193
_journal_volume                  4
_journal_year                    2012
_chemical_formula_analytical
'(C160 H190 N30 O10 Cl1)9+, 9(PF6)-, 2(CH3CN), 5(H2O)'
_chemical_formula_sum            'C168 H176 Cl F49 Fe5 N32 O18.5 P8'
_chemical_formula_weight         4432.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2011-06-04T14:56:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.335(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.444(5)
_cell_length_b                   36.333(7)
_cell_length_c                   29.094(7)
_cell_measurement_reflns_used    27826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     23900(9)
_computing_cell_refinement
;
        CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
        CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
        CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device
;
        CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
        Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.000304
_diffrn_orient_matrix_UB_12      -0.03438
_diffrn_orient_matrix_UB_13      0.027823
_diffrn_orient_matrix_UB_21      -0.002159
_diffrn_orient_matrix_UB_22      -0.01725
_diffrn_orient_matrix_UB_23      -0.021339
_diffrn_orient_matrix_UB_31      0.0342
_diffrn_orient_matrix_UB_32      -0.009206
_diffrn_orient_matrix_UB_33      0.003982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.147
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            147704
_diffrn_reflns_theta_full        24.21
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             9056
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2431
_refine_ls_number_reflns         40213
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2497
_refine_ls_R_factor_gt           0.1382
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.35
_refine_ls_wR_factor_ref         0.4217
_reflns_number_gt                13330
_reflns_number_total             40213
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            nchem.1193-s2.cif
_cod_data_source_block           5-knot
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C168 H176 Cl F49 Fe5 N32 O18.50 P8'
_cod_database_code               1508163