Halide-Controlled Extending-Shrinking Motion of a Covalent Cage.
Aletti, Anna B.; Miljkovic, Ana; Toma, Lucio; Bruno, Rosaria; Armentano, Donatella; Gunnlaugsson, Thorfinnur; Bergamaschi, Greta; Amendola, Valeria; The Journal of organic chemistry 84 (2019) 4221–4228; doi:10.1021/acs.joc.9b00219

data_4034234
_publ_section_title
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 Halide-Controlled Extending-Shrinking Motion of a Covalent Cage.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4221
_journal_page_last               4228
_journal_paper_doi               10.1021/acs.joc.9b00219
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C59 H60 Cl F12 N9 P2'
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_cell_measurement_theta_min      2.2
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_computing_cell_refinement       'Bruker APEX'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.753
_diffrn_measured_fraction_theta_max 0.994
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_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_theta_min         1.490
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       irregular-prisms
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     749
_refine_ls_number_reflns         8287
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0598P)^2^+1.5062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_PF6_Cl
_cod_original_cell_volume        3041.5(6)
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