Halogen bonding and triiodide asymmetry in cocrystals of triphenylmethylphosphonium triiodide with organoiodines
Kobra, Khadijatul; O’Donnell, Shaun; Ferrari, Andrew; McMillen, Colin D.; Pennington, William T.; New Journal of Chemistry 42 (2018) 10518–; doi:10.1039/C8NJ01373J

data_7057375
_publ_section_title
;
 Halogen bonding and triiodide asymmetry in cocrystals of
 triphenylmethylphosphonium triiodide with organoiodines
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10518
_journal_paper_doi               10.1039/C8NJ01373J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C25 H18 F4 I5 P'
_chemical_formula_weight         1059.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.483(3)
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_cell_angle_gamma                97.777(3)
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_cell_measurement_temperature    100(2)
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_cell_volume                     1542.8(3)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            70867
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'Incoatec I\mS'
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_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0217
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.8442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
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_reflns_number_gt                6194
_reflns_number_total             6719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01373j2.cif
_cod_data_source_block           d8-1412_a
_cod_depositor_comments
'Adding full bibliography for 7057373--7057377.cif.'
_cod_database_code               7057375
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