Interconversion between Discrete and a Chain of Nanocages: Self-Assembly via a Solvent-Driven, Dimension-Augmentation Strategy
Tian-Fu Liu; Ying-Pin Chen; Andrey A. Yakovenko; Hong-Cai Zhou; Journal of the American Chemical Society 134 (2012) 17358–17361; doi:10.1021/ja306150x

data_4118795
_publ_section_title
;
 Interconversion between Discrete and a Chain of Nanocages: Self-Assembly
 via a Solvent-Driven, Dimension-Augmentation Strategy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17358
_journal_page_last               17361
_journal_paper_doi               10.1021/ja306150x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(C228 H288 Cu12 O59 Si12)'
_chemical_formula_sum            'C456 H576 Cu24 O118 Si24'
_chemical_formula_weight         10144.29
_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                82.52(3)
_cell_angle_beta                 70.34(3)
_cell_angle_gamma                66.11(3)
_cell_formula_units_Z            2
_cell_length_a                   28.326(6)
_cell_length_b                   33.526(7)
_cell_length_c                   38.772(8)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.70
_cell_measurement_theta_min      2.22
_cell_volume                     31702(15)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.1482
_diffrn_reflns_av_sigmaI/netI    0.2350
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            168008
_diffrn_reflns_theta_full        19.00
_diffrn_reflns_theta_max         19.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       prism
_exptl_crystal_F_000             10576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3241
_refine_ls_number_reflns         50710
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+170.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2333
_reflns_number_gt                21164
_reflns_number_total             50710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja306150x_si_002.cif
_cod_data_source_block           cu3w
_cod_original_cell_volume        31703(11)
_cod_database_code               4118795