A Star of David catenane
David A. Leigh; Robin G. Pritchard; Alexander J. Stephens; Nature Chemistry 6 (2013) 978–982; doi:10.1038/nchem.2056

data_1551402
_publ_section_title
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 A Star of David catenane
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_journal_name_full               'Nature Chemistry'
_journal_page_first              978
_journal_page_last               982
_journal_paper_doi               10.1038/nchem.2056
_journal_volume                  6
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C448 H415 B7 F6 Fe6 N40 O15 P1'
_chemical_formula_sum            'C448 H415 B7 F6 Fe6 N40 O15 P'
_chemical_formula_weight         7154.94
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.1918(18)
_cell_length_b                   47.1545(18)
_cell_length_c                   33.4757(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.6889
_cell_volume                     55551(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77495
_diffrn_reflns_theta_full        17.5
_diffrn_reflns_theta_max         17.5
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             15052
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.586
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         19747
_refine_ls_number_restraints     1653
_refine_ls_restrained_S_all      1.571
_refine_ls_R_factor_all          0.2373
_refine_ls_R_factor_gt           0.1727
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3425
_refine_ls_wR_factor_ref         0.3685
_reflns_number_gt                8556
_reflns_number_total             19747
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            nchem.2056-s3.cif
_cod_data_source_block           s_sqd
_cod_database_code               1551402