Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced multipoint recognition for the highly efficient template-directed synthesis of rotaxanes.
Li, Xiaowei; Yuan, Xiangyang; Deng, Pengchi; Chen, Lixi; Ren, Yi; Wang, Chengyuan; Wu, Lixin; Feng, Wen; Gong, Bing; Yuan, Lihua; Chemical science 8 (2017) 2091–2100; doi:10.1039/c6sc04714a

data_1544655
_publ_section_title
;
 Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced
 multipoint recognition for the highly efficient template-directed
 synthesis of rotaxanes.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2091
_journal_page_last               2100
_journal_paper_doi               10.1039/c6sc04714a
_journal_volume                  8
_journal_year                    2017
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C84 H114 N6 O18, 0.5(C12 H14 N2), F6 P'
_chemical_formula_sum            'C90 H121 F6 N7 O18 P'
_chemical_formula_weight         1733.91
_chemical_melting_point          'more than 500 (K)'
_chemical_name_common            'cyclo[6]aramide/Paraquat complex'
_chemical_name_systematic
'cyclo[6]aramide and paraquat hexafluoro phosphate'
_chemical_properties_physical    Air-sensitive
_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
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.979(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.630(8)
_cell_length_b                   23.529(9)
_cell_length_c                   19.425(7)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.27
_cell_volume                     9522(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0938
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54751
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3692
_exptl_crystal_preparation       'pseudorotaxane, molecule recongnition'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         17399
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                9066
_reflns_number_total             17399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc04714a2.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544655--1544656.cif.

 Adding full bibliography for 1544655--1544656.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1544655