Uranyl dication mediated photoswitching of a calix[4]pyrrole-based metal coordination cage.
Lee, Juhoon; Brewster, James T.; Song, Bo; Lynch, Vincent M.; Hwang, Inhong; Li, Xiaopeng; Sessler, Jonathan L.; Chemical communications (Cambridge, England) 54 (2018) 9422–9425; doi:10.1039/c8cc05160g

data_7122066
_publ_section_title
;
 Uranyl dication mediated photoswitching of a calix[4]pyrrole-based metal
 coordination cage.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9422
_journal_page_last               9425
_journal_paper_doi               10.1039/c8cc05160g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'4 C40 H38 N4 O4, 4 U O2, 2 O2, 4 C5 H5 N, 4 C3 H7 N O'
_chemical_formula_sum            'C192 H200 N24 O32 U4'
_chemical_formula_weight         4307.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.389(3)
_cell_angle_gamma                90
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_cell_length_c                   24.2879(13)
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_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      2.27
_cell_volume                     11802.9(11)
_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-2016/6, Sheldrick, G. M. 2015'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst., A71, 3-8.
;
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       '\w and \p-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            175332
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.510
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_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.797
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_exptl_absorpt_correction_T_min  0.691
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_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick. Apex II release 2010, Bruker AXS, Inc.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.154
_refine_diff_density_max         2.120
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         21767
_refine_ls_number_restraints     812
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+39.9071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11573
_reflns_number_total             21767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05160g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7122065--7122066.cif.'
_cod_database_code               7122066
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.471
_shelx_estimated_absorpt_t_max   0.673
_shelx_res_checksum              53043
_shelx_fab_checksum              8142