Cation-based Structural Tuning of Pyridine Dipyrrolate Cages and Morphological Control over Their Self-assembly.
Zhang, Huacheng; Lee, Juhoon; Brewster, 2nd, James T; Chi, Xiaodong; Lynch, Vincent M.; Sessler, Jonathan L.; Journal of the American Chemical Society 141 (2019) 4749–4755; doi:10.1021/jacs.9b01042

data_4128935
_publ_section_title
;
 Cation-based Structural Tuning of Pyridine Dipyrrolate Cages and
 Morphological Control over Their Self-assembly.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4749
_journal_page_last               4755
_journal_paper_doi               10.1021/jacs.9b01042
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C103 H127 N14 O19 Zn4'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
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_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0926
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_theta_max         76.322
_diffrn_reflns_theta_min         3.609
_diffrn_source                   'micro-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.603
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             4460
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_exptl_crystal_size_min          0.05
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_refine_ls_number_restraints     1146
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+64.7725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                15954
_reflns_number_total             22511
_reflns_threshold_expression     'I > 2\s(I)'
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