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_4032165
_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         'C35 H31 F4 I N3 O3 P'
_chemical_formula_sum            'C35 H31 F4 I N3 O3 P'
_chemical_formula_weight         775.52
_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'
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_audit_creation_date             2015-06-18
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                78.361(5)
_cell_angle_beta                 87.341(7)
_cell_angle_gamma                83.062(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4788(12)
_cell_length_b                   9.8691(13)
_cell_length_c                   20.417(3)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.10
_cell_volume                     1660.6(4)
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_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
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_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0680
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_diffrn_reflns_number            24042
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.583
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.120
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_refine_ls_number_reflns         6082
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_refine_ls_R_factor_all          0.0383
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0934P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1055
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_cod_depositor_comments
'Adding full bibliography for 4032163--4032165.cif.'
_cod_database_code               4032165
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