Ship in a breakable bottle: fluoride-induced release of an organic molecule from a Pr(III)-linked molecular cage
Juhoon Lee; Nolan W. Waggoner; Luis Polanco; Ga Rim You; Vincent M. Lynch; Sung Kuk Kim; Simon M. Humphrey; Jonathan L. Sessler; Chem.Commun. 52 (2016) 8514–; doi:

data_7119832
_publ_section_title
;
 Ship in a breakable bottle: fluoride-induced release of an organic
 molecule from a Pr(III)-linked molecular cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              8514
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety
'3 C14 H8 O4 2-, 2 Pr 3+, 4 C3 H7 N O,  C6 H14'
_chemical_formula_sum            'C60 H68 N16 O4 Pr2'
_chemical_formula_weight         1359.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.0560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.8960(9)
_cell_length_b                   8.6749(3)
_cell_length_c                   14.2513(4)
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.47
_cell_volume                     3209.29(18)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M. 2015'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.726
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.726
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10221
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.678
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.  G. M. Sheldrick, Apex II release 2010, Bruker AXS, Inc.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.110(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                6693
_reflns_number_total             7556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03471c2.cif
_cod_data_source_block           shelx2
_cod_database_code               7119832
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              65454
_shelx_hkl_checksum              97186
_shelx_fab_checksum              10965