A Novel Strategy To Assemble Achiral Ligands to Chiral Helical Polyrotaxane Structures
Jin-Ping Zeng; Hang Cong; Kai Chen; Sai-Feng Xue; Yun-Qian Zhang; Qian-Jiang Zhu; Jing-Xin Liu; Zhu Tao; Inorganic Chemistry 50 (2011) 6521–6525; doi:10.1021/ic200850r

data_4325696
_publ_section_title
;
 A Novel Strategy To Assemble Achiral Ligands to Chiral Helical
 Polyrotaxane Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6521
_journal_page_last               6525
_journal_paper_doi               10.1021/ic200850r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C116 H170 Ag4 Cl2 N62 O51'
_chemical_formula_weight         3751.52
_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                100.238(3)
_cell_angle_beta                 96.555(3)
_cell_angle_gamma                100.003(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9276(9)
_cell_length_b                   12.5672(10)
_cell_length_c                   25.0317(19)
_cell_measurement_temperature    293(2)
_cell_volume                     3595.3(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39430
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13473
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.1249
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2200P)^2^+24.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3445
_refine_ls_wR_factor_ref         0.3560
_reflns_number_gt                11953
_reflns_number_total             13473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200850r_si_002.cif
_cod_data_source_block           p
_cod_database_code               4325696