Catenation and encapsulation induce distinct reconstitutions within a dynamic library of mixed-ligand Zn4L6cages
Black, Samuel P.; Wood, Daniel M.; Schwarz, Felix B.; Ronson, Tanya K.; Holstein, Julian J.; Stefankiewicz, Artur R.; Schalley, Christoph A.; Sanders, Jeremy. K. M.; Nitschke, Jonathan R.; Chem. Sci. 7 (2016) 2614–; doi:10.1039/C5SC04906G

data_1542312
_publ_section_title
;
 Catenation and encapsulation induce distinct reconstitutions within a
 dynamic library of mixed-ligand Zn4L6cages
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2614
_journal_paper_doi               10.1039/C5SC04906G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C228 H132 N36 O24 Zn4, C2 F6 N O4 S2, 3(F6 P)'
_chemical_formula_sum            'C230 H132 F24 N37 O28 P3 S2 Zn4'
_chemical_formula_weight         4736.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.307(5)
_cell_length_b                   45.110(9)
_cell_length_c                   26.896(6)
_cell_measurement_temperature    120(2)
_cell_volume                     35545(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_orient_matrix_UB_11      -0.0278280000
_diffrn_orient_matrix_UB_12      -0.0285796000
_diffrn_orient_matrix_UB_13      -0.0141903000
_diffrn_orient_matrix_UB_21      0.0021992000
_diffrn_orient_matrix_UB_22      0.0091909000
_diffrn_orient_matrix_UB_23      -0.0505021000
_diffrn_orient_matrix_UB_31      0.0500114000
_diffrn_orient_matrix_UB_32      -0.0162742000
_diffrn_orient_matrix_UB_33      -0.0040277000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37642
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        39.000
_diffrn_reflns_theta_max         38.811
_diffrn_reflns_theta_min         5.802
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.287
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.885
_exptl_crystal_description       block
_exptl_crystal_F_000             9632
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2953
_refine_ls_number_reflns         19847
_refine_ls_number_restraints     8854
_refine_ls_restrained_S_all      1.884
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5204
_refine_ls_wR_factor_ref         0.5324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15247
_reflns_number_total             19847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04906g2.cif
_cod_data_source_block           samzn_sq
_cod_depositor_comments
'Adding full bibliography for 1542311--1542313.cif.'
_cod_database_code               1542312
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.834
_shelxl_version_number           2013-4
_shelx_res_checksum              18997
_shelx_fab_checksum              26520