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_7057376
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 100.703(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.7956(13)
_cell_length_c                   20.095(2)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.20
_cell_volume                     2975.8(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    5.318
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
_exptl_crystal_F_000             1936
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_exptl_crystal_size_min          0.087
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_refine_diff_density_min         -1.195
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5357
_reflns_number_total             6164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01373j2.cif
_cod_data_source_block           d8-2496_a
_cod_depositor_comments
'Adding full bibliography for 7057373--7057377.cif.'
_cod_database_code               7057376
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              81821