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_7122065
_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         'C40 H40 N4 O4, 2 C2 H3 N, 1.1 H2 O'
_chemical_formula_sum            'C44 H48 N6 O5'
_chemical_formula_weight         740.88
_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   mixed
_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                71.554(4)
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_cell_volume                     1985.98(16)
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.943
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_diffrn_reflns_theta_max         74.659
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       lath
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.428
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_refine_diff_density_rms         0.062
_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         7732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0565
_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^)+(0.1010P)^2^+0.9446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5680
_reflns_number_total             7732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05160g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7122065--7122066.cif.'
_cod_database_code               7122065
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              1952