A chemical-responsive bis(m-phenylene)-32-crown-10/2,7-diazapyrenium salt [2]pseudorotaxane
Xuzhou Yan; Xiujuan Wu; Peifa Wei; Mingming Zhang; Feihe Huang; Chem.Commun. 48 (2012) 8201–; doi:10.1039/c2cc33783e

data_7108155
_publ_section_title
;
 A chemical-responsive bis(m-phenylene)-32-crown-10/2,7-diazapyrenium salt
 [2]pseudorotaxane
;
_journal_name_full               Chem.Commun.
_journal_page_first              8201
_journal_paper_doi               10.1039/c2cc33783e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C50 H64 O20, C16 H14 N2, 2(F6 P), 2(C2 H3 N) '
_chemical_formula_sum            'C70 H84 F12 N4 O20 P2'
_chemical_formula_weight         1591.35
_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                110.014(6)
_cell_angle_beta                 106.655(7)
_cell_angle_gamma                94.675(6)
_cell_formula_units_Z            1
_cell_length_a                   11.1390(9)
_cell_length_b                   11.9736(7)
_cell_length_c                   15.3398(10)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.4018
_cell_measurement_theta_min      4.0066
_cell_volume                     1804.7(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11309
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0768P)^2^+0.1651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4385
_reflns_number_total             6105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33783e.txt
_cod_data_source_block           111020_yxz_h7g3_copper
_cod_database_code               7108155