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_7057377
_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            'C31 H18 F8 I7 P'
_chemical_formula_weight         1461.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.693(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5541(8)
_cell_length_b                   11.6207(5)
_cell_length_c                   19.9618(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.72
_cell_volume                     3756.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(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  0.0446
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            105272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.157
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    5.888
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_description       tabular
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0156P)^2^+5.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7412
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01373j2.cif
_cod_data_source_block           d8-0534_a
_cod_depositor_comments
'Adding full bibliography for 7057373--7057377.cif.'
_cod_database_code               7057377
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.216
_shelx_estimated_absorpt_t_max   0.653
_shelx_res_checksum              63464