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_7248509
_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         'C4 H12 P, Br'
_chemical_formula_sum            'C4 H12 Br P'
_chemical_formula_weight         171
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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            2
_cell_length_a                   7.02188(5)
_cell_length_b                   7.02188(5)
_cell_length_c                   10.03217(12)
_cell_measurement_temperature    295
_cell_volume                     428.383(7)
_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    11.504
_exptl_crystal_density_diffrn    1.3258
_exptl_crystal_F_000             172
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        89.988
_pd_meas_2theta_range_min        5.007
_pd_meas_number_of_points        6538
_pd_meas_scan_method             cont
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        89.988
_pd_proc_2theta_range_min        5.007
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.011226
_pd_proc_ls_prof_wR_expected     0.009778
_pd_proc_ls_prof_wR_factor       0.016124
_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   1.6492
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    3
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.0462
_refine_ls_shift/su_mean         0.0173
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0192
_refine_ls_wR_factor_gt          0.0191
_cod_data_source_file            d4ce00210e2.cif
_cod_data_source_block           10TMPBr
_cod_depositor_comments
'Adding full bibliography for 7248499--7248509.cif.'
_cod_database_code               7248509