Dual-Responsive [2]Pseudorotaxane On the basis of a pH-Sensitive Pillar[5]arene and Its Application in the Fabrication of Metallosupramolecular Polypseudorotaxane
Xia, Danyu; Wang, Liyun; Lv, Xiaoqing; Chao, Jianbin; Wei, Xuehong; Wang, Pi; Macromolecules 51 (2018) 2716–; doi:10.1021/acs.macromol.8b00354

data_1552831
_publ_section_title
;
 Dual-Responsive [2]Pseudorotaxane On the basis of a pH-Sensitive
 Pillar[5]arene and Its Application in the Fabrication of
 Metallosupramolecular Polypseudorotaxane
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2716
_journal_paper_doi               10.1021/acs.macromol.8b00354
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'C97 H140.42 N11 O20'
_chemical_formula_sum            'C97 H140.42 N11 O20'
_chemical_formula_weight         1780.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.77(3)
_cell_angle_beta                 92.13(3)
_cell_angle_gamma                103.45(3)
_cell_formula_units_Z            2
_cell_length_a                   14.961(3)
_cell_length_b                   16.550(3)
_cell_length_c                   21.063(4)
_cell_measurement_reflns_used    17175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_cell_volume                     4946.0(19)
_computing_cell_refinement
;
SHELXTL  Ver. 5.10  DOS/WIN95/NT Copyright(c) 1997 Bruker Analytical X-ray Systems
(compiled Aug 28 2013, 00:03:28) 
;
_computing_data_collection
;
SHELXTL  Ver. 5.10  DOS/WIN95/NT Copyright(c) 1997 Bruker Analytical X-ray Systems
(compiled Aug 28 2013, 00:03:28) 
;
_computing_data_reduction
;        
SHELXTL  Ver. 5.10  DOS/WIN95/NT Copyright(c) 1997 Bruker Analytical X-ray Systems
(compiled Aug 28 2013, 00:03:28)
;
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1919
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         17175
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1316P)^2^+2.8228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                11449
_reflns_number_total             17175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma8b00354_si_002.cif
_cod_data_source_block           shx97
_cod_original_cell_volume        4946.0(17)
_cod_database_code               1552831