Assembly-driven synthesis of hybrid molecular capsules controlled by chiral sorting
Michal Wierzbicki; Agnieszka Szumna; Chem.Commun. 49 (2013) 3860–; doi:10.1039/c3cc41515e

data_7109156
_publ_section_title
;
 Assembly-driven synthesis of hybrid molecular capsules controlled by
 chiral sorting
;
_journal_name_full               Chem.Commun.
_journal_page_first              3860
_journal_paper_doi               10.1039/c3cc41515e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C180 H230 Cl12 N14 O44'
_chemical_formula_weight         3719.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.406(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9860(7)
_cell_length_b                   32.4038(14)
_cell_length_c                   32.9781(14)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.28
_cell_measurement_theta_min      3.11
_cell_volume                     19219.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed, (L.J.Barbour)'
_computing_publication_material  'X-Seed, (L.J.Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            415267
_diffrn_reflns_theta_full        68.07
_diffrn_reflns_theta_max         68.07
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.63
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied. The structure contains disordered
dichloromethane and nitromethane molecules (6 CH2Cl2 and 6 CH3NO2 per
per formula unit). These solvent molecules have been included
in the formula for the calculation of intensive properties.
;
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1860
_refine_ls_number_reflns         34285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1144P)^2^+13.7505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                28496
_reflns_number_total             34285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41515e.txt
_cod_data_source_block           c:\aga\crystal\dl_nm\end_sq~1\dlnmd
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7109156