Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes.
Yang, Yu-Dong; Fan, Chuan-Cai; Rambo, Brett M.; Gong, Han-Yuan; Xu, Li-Jin; Xiang, Jun-Feng; Sessler, Jonathan L.; Journal of the American Chemical Society 137 (2015) 12966–12976; doi:10.1021/jacs.5b07308

data_4124552
_publ_section_title
;
 Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12966
_journal_page_last               12976
_journal_paper_doi               10.1021/jacs.5b07308
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C53 H86 N12 O26'
_chemical_formula_weight         1307.34
_chemical_name_common
;
cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene)
_benzene-1,3,5-tricarboxylate tri-anion_OH-_17 H2O_2 DMF
;
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                67.27(3)
_cell_angle_beta                 71.23(3)
_cell_angle_gamma                78.83(3)
_cell_formula_units_Z            2
_cell_length_a                   14.082(3)
_cell_length_b                   15.521(3)
_cell_length_c                   16.805(3)
_cell_measurement_reflns_used    10265
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      1.75
_cell_volume                     3197.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26198
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.5700
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.0380
_platon_squeeze_details
;
;
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                5767
_reflns_number_total             10265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07308_si_004.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124549--4124553.cif.
;
_cod_original_cell_volume        3197.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124552