Cooperative Binding in a Phosphine Oxide-Based Halogen Bonded Dimer Drives Supramolecular Oligomerization.
Maugeri, Leonardo; Lébl, Tomáš; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas; The Journal of organic chemistry 82 (2017) 1986–1995; doi:10.1021/acs.joc.6b02822

data_4032163
_publ_section_title
;
 Cooperative Binding in a Phosphine Oxide-Based Halogen Bonded Dimer
 Drives Supramolecular Oligomerization.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1986
_journal_page_last               1995
_journal_paper_doi               10.1021/acs.joc.6b02822
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C26 H14 F5 I N3 O P'
_chemical_formula_sum            'C26 H14 F5 I N3 O P'
_chemical_formula_weight         637.29
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_alpha                90.0000
_cell_angle_beta                 94.111(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.904(4)
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_cell_length_c                   29.035(12)
_cell_measurement_reflns_used    1169
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.10
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_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.2133
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_diffrn_reflns_limit_k_min       -10
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_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.782
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_exptl_crystal_colour            colorless
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_exptl_crystal_description       chip
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_refine_ls_number_reflns         4349
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^+3.8033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 4032163--4032165.cif.'
_cod_database_code               4032163
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