Anion-driven self-assembly: from discrete cages to infinite polycatenanes step by step
Qihui Chen; Feilong Jiang; Daqiang Yuan; Lian Chen; Guangxun Lyu; Maochun Hong; Chem.Commun. 49 (2013) 719–; doi:10.1039/c2cc36921d

data_7108768
_publ_section_title
;
 Anion-driven self-assembly: from discrete cages to infinite polycatenanes
 step by step
;
_journal_name_full               Chem.Commun.
_journal_page_first              719
_journal_paper_doi               10.1039/c2cc36921d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C93 H85 Ag6 Cl3 F36 N12 O24 P6'
_chemical_formula_weight         3378.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.769(9)
_cell_length_b                   44.126(12)
_cell_length_c                   24.110(6)
_cell_measurement_reflns_used    42996
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.3584
_cell_measurement_theta_min      2.0435
_cell_volume                     34862(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            135648
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             13328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
1 CHCl3 molecule was removed by the SQUEEZE process
;
_refine_diff_density_max         2.876
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         20126
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1671P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2883
_refine_ls_wR_factor_ref         0.3247
_reflns_number_gt                13715
_reflns_number_total             20126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36921d.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        34861(16)
_cod_original_sg_symbol_H-M      Ibam
_cod_database_code               7108768