Structures and solution dynamics of pseudorotaxanes mediated by alkali-metal cations.
Pascu, Sofia I.; Naumann, Christoph; Kaiser, Guido; Bond, Andrew D.; Sanders, Jeremy K. M.; Jarrosson, Thibaut; Dalton transactions (Cambridge, England : 2003)  (2007) 3874–3884; doi:10.1039/b706043b

data_7005841
_publ_section_title
;
 Structures and solution dynamics of pseudorotaxanes mediated by
 alkali-metal cations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3874
_journal_page_last               3884
_journal_paper_doi               10.1039/b706043b
_journal_year                    2007
_chemical_formula_moiety
;
C62 H78 Li2 N2 O16 2+, 2(Br -), 8(C H Cl3)
;
_chemical_formula_sum            'C70 H86 Br2 Cl24 Li2 N2 O16'
_chemical_formula_weight         2235.91
_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
_cell_angle_alpha                70.219(2)
_cell_angle_beta                 78.484(2)
_cell_angle_gamma                83.267(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0570(5)
_cell_length_b                   15.2801(7)
_cell_length_c                   17.2223(8)
_cell_measurement_reflns_used    15344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.28
_cell_volume                     2436.7(2)
_computing_cell_refinement       'SAINT (Bruker, 1994)'
_computing_data_collection       'SMART (Bruker, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL v.6.10 (Bruker, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6923
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24659
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction applied by SADABS - note that the transmission factors are
not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).
The numbers listed in the CIF are those calculated by SHELXL.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         13055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+1.6592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                11170
_reflns_number_total             13055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b706043b.txt
_cod_data_source_block           '[Li2.2.A]Br2'
_cod_database_code               7005841