Half-rotation in a kinetically locked [2]catenane induced by transition metal ion substitution
David A. Leigh; Paul J. Lusby; Alexandra M. Z. Slawin; D. Barney Walker; Chem.Commun. 48 (2012) 5826–; doi:10.1039/c2cc32418k

data_7107814
_publ_section_title
;
 Half-rotation in a kinetically locked [2]catenane induced by transition
 metal ion substitution
;
_journal_name_full               Chem.Commun.
_journal_page_first              5826
_journal_paper_doi               10.1039/c2cc32418k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C93 H113 N7 O12'
_chemical_formula_sum            'C93 H113 N7 O12'
_chemical_formula_weight         1520.90
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.997(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.663(11)
_cell_length_b                   11.665(4)
_cell_length_c                   28.056(11)
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.0
_cell_measurement_theta_min      21.0
_cell_volume                     8431(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1994
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            112492
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.20
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         14994
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.1259
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.006
_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          0.3598
_refine_ls_wR_factor_ref         0.4100
_reflns_number_gt                8642
_reflns_number_total             14994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32418k.txt
_cod_data_source_block           3H4
_cod_original_cell_volume        8432(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107814