Hybrid Inorganic-Organic Polyrotaxane, Pseudorotaxane, and Sandwich
Li Yu; Mian Li; Xiao-Ping Zhou; Dan Li; Inorganic Chemistry 52 (2013) 10232–10234; doi:10.1021/ic401722c

data_4336102
_publ_section_title
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 Hybrid Inorganic-Organic Polyrotaxane, Pseudorotaxane, and Sandwich
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10232
_journal_page_last               10234
_journal_paper_doi               10.1021/ic401722c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H32 Ag6 I10 N4'
_chemical_formula_weight         2436.88
_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                94.062(7)
_cell_angle_beta                 106.382(8)
_cell_angle_gamma                107.544(8)
_cell_formula_units_Z            1
_cell_length_a                   10.4705(11)
_cell_length_b                   11.0693(8)
_cell_length_c                   12.6399(12)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2522
_cell_measurement_theta_min      2.9902
_cell_volume                     1320.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    8.055
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.016
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                2631
_reflns_number_total             4638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401722c_si_001_3.cif
_cod_data_source_block           complex_5
_cod_database_code               4336102