Pseudorotaxanes from self-assembly of two crown ether-based cryptands and a 1,2-bis(pyridinium) ethane derivative
Xuzhou Yan; Peifa Wei; Binyuan Xia; Feihe Huang; Qizhong Zhou; Chem.Commun. 48 (2012) 4968–; doi:10.1039/c2cc31374j

data_7107688
_publ_section_title
;
 Pseudorotaxanes from self-assembly of two crown ether-based cryptands and
 a 1,2-bis(pyridinium) ethane derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              4968
_journal_paper_doi               10.1039/c2cc31374j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'2(C37 H45 N O14), C18 H22 N2 O4, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C98 H124 F12 N4 O34 P2'
_chemical_formula_weight         2191.95
_chemical_name_systematic
;
?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                108.5331(19)
_cell_formula_units_Z            2
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_cell_length_b                   18.4366(4)
_cell_length_c                   22.9640(5)
_cell_measurement_reflns_used    26638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0244
_cell_measurement_theta_min      2.6208
_cell_volume                     5257.5(2)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics
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OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76330
_diffrn_reflns_theta_full        67.14
_diffrn_reflns_theta_max         67.14
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.772
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         18669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0921
_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^)+(0.1409P)^2^+10.0538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2740
_reflns_number_gt                13924
_reflns_number_total             18669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31374j.txt
_cod_data_source_block           100914_xz_11
_cod_original_cell_volume        5257.53(19)
_cod_database_code               7107688