Control of the cavity size of flexible covalent cages by silver coordination to the peripheral binding sites
Lucas Kocher; Stephanie Durot; Valerie Heitz; Chem.Commun. 51 (2015) 13181–; doi:10.1039/C5cc04972E

data_7117634
_publ_section_title
;
 Control of the cavity size of flexible covalent cages by silver
 coordination to the peripheral binding sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              13181
_journal_paper_doi               10.1039/C5cc04972E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C68 H60 N16 O6 Zn, 2(C H4 O)'
_chemical_formula_sum            'C70 H68 N16 O8 Zn'
_chemical_formula_weight         1326.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                63.510(2)
_cell_angle_beta                 76.3030(10)
_cell_angle_gamma                74.9150(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4171(10)
_cell_length_b                   16.6908(12)
_cell_length_c                   17.8550(13)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.37
_cell_volume                     3676.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83562
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.115
_diffrn_reflns_theta_min         1.385
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
 The residual electron density was assigned to four molecules of the
 methanol solvent [132/2 = 66 e per asymmetric unit; four molecules
 of CH3OH would give 72e].
;
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         17779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                12938
_reflns_number_total             17779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04972e2.cif
_cod_data_source_block           vhlk141201
_cod_database_code               7117634
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2013-4
_shelx_res_checksum              23151
_shelx_hkl_checksum              37720