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_7108769
_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            'C46.5 H42.5 Ag3 Cl4.5 N6 O24'
_chemical_formula_weight         1552.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_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                   23.153(4)
_cell_length_b                   23.153(4)
_cell_length_c                   23.880(6)
_cell_measurement_reflns_used    32885
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6923
_cell_measurement_theta_min      2.1111
_cell_volume                     12801(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            98593
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
0.5 CHCl3 molecule was removed by the SQUEEZE process
;
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                6958
_reflns_number_total             7644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36921d.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P42/mbc
_cod_original_formula_sum        'C46.50 H42.50 Ag3 Cl4.50 N6 O24'
_cod_database_code               7108769