Synthesis and structural trends in a series of simple tetraalkylphosphonium salts
Gawraczyński, Jakub; Leszczyński, Piotr J.; Cyrański, Michał K.; Dobrzycki, Łukasz; Koźmiński, Wiktor; Fijałkowski, Karol J.; Grochala, Wojciech; Jaroń, Tomasz; CrystEngComm 26 (2024) 2673–2682; doi:10.1039/D4CE00210E

data_7248507
_publ_section_title
;
 Synthesis and structural trends in a series of simple
 tetraalkylphosphonium salts
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2673
_journal_page_last               2682
_journal_paper_doi               10.1039/D4CE00210E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C8 H20 P, Br'
_chemical_formula_sum            'C8 H20 Br P'
_chemical_formula_weight         227.1
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   14.5323(6)
_cell_length_b                   14.5323(6)
_cell_length_c                   28.7233(14)
_cell_measurement_temperature    295
_cell_volume                     5253.3(4)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Panalytical X'Pert Pro'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.78892
_exptl_absorpt_coefficient_mu    8.488
_exptl_crystal_density_diffrn    1.2923
_exptl_crystal_F_000             2124
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        89.997
_pd_meas_2theta_range_min        5.007
_pd_meas_number_of_points        6474
_pd_meas_scan_method             cont
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        89.997
_pd_proc_2theta_range_min        5.007
_pd_proc_ls_background_function
'Manual background combined with 36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.023007
_pd_proc_ls_prof_wR_expected     0.008553
_pd_proc_ls_prof_wR_factor       0.033242
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              18
_pd_spec_size_equat              0.7
_refine_ls_goodness_of_fit_all   3.8867
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    4
_refine_ls_number_parameters     69
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0070
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_gt          0.0736
_cod_data_source_file            d4ce00210e2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7248499--7248509.cif.'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7248507