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_1570393
_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            'C21 H19 Br3 N P'
_chemical_formula_weight         556.07
_chemical_name_systematic
'(dibromomethyl)(triphenyl)phosphanium bromide acetonitrile 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
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_cell_angle_gamma                120
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.360
_cell_measurement_theta_min      4.249
_cell_volume                     10623.6(3)
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_exptl_absorpt_correction_T_min  0.3226
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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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^)+(0.0484P)^2^+25.4169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
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_reflns_number_gt                4193
_reflns_number_total             4593
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1570391--1570408.cif.'
_cod_original_cell_volume        10623.6(4)
_cod_database_code               1570393
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