Supramolecular "baking powder": a hexameric halogen-bonded phosphonium salt cage encapsulates and functionalises small-molecule carbonyl compounds.
Marrett, Joseph M.; Titi, Hatem M.; Teoh, Yong; Friščić, Tomislav; Chemical science 15 (2023) 298–306; doi:10.1039/d2sc04615f

data_1570403
_publ_section_title
;
 Supramolecular "baking powder": a hexameric halogen-bonded phosphonium
 salt cage encapsulates and functionalises small-molecule carbonyl
 compounds.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              298
_journal_page_last               306
_journal_paper_doi               10.1039/d2sc04615f
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            'C20 H19 I3 N O2 P'
_chemical_formula_weight         717.03
_chemical_name_systematic
'(diiodomethyl)(triphenyl)phosphanium iodide nitromethane solvate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-26 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.9862(15)
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_cell_length_c                   12.0449(8)
_cell_measurement_reflns_used    3197
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.065
_cell_measurement_theta_min      2.679
_cell_volume                     11350.1(10)
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23348
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         2.679
_exptl_absorpt_coefficient_mu    29.905
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.0660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+126.4434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3197
_reflns_number_total             4966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04615f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1570391--1570408.cif.'
_cod_original_cell_volume        11350.1(13)
_cod_database_code               1570403
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.108
_shelx_res_checksum              39795
_shelx_hkl_checksum              20250
_shelx_fab_checksum              379