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_1570398
_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 H22 Br3 O P S'
_chemical_formula_weight         593.14
_chemical_name_systematic
'(dibromomethyl)triphenylphosphonium bromide dimethylsulfoxide 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
;
2021-07-07 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                   33.4643(5)
_cell_length_b                   33.4643(5)
_cell_length_c                   11.1613(2)
_cell_measurement_reflns_used    4423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.198
_cell_measurement_theta_min      5.659
_cell_volume                     10824.5(3)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         72.198
_diffrn_reflns_theta_min         5.659
_exptl_absorpt_coefficient_mu    7.725
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.135
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_refine_diff_density_rms         0.082
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_refine_ls_number_reflns         4702
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0520P)^2^+46.1974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4423
_reflns_number_total             4702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04615f2.cif
_cod_data_source_block           1_DMSO
_cod_depositor_comments
'Adding full bibliography for 1570391--1570408.cif.'
_cod_original_cell_volume        10824.5(4)
_cod_database_code               1570398
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.694
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_shelx_hkl_checksum              5586
_shelx_fab_checksum              96349