Crystal structure of 1,1′-(butane-1,4-diyl)bis(3-propyl-1H-imidazol-3-ium) bis(hexafluoridophosphate), C32H56F24N8P4
Zhou, Yao-Hong; Nie, Xu-Liang; Xiong, Wan-Ming; Peng, Da-Yong; Zhang, Xiao-Hua; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1105–1107; doi:10.1515/ncrs-2021-0237

data_8104678
_publ_section_title
;
 Crystal structure of
 1,1&#x2032;-(butane-1,4-diyl)bis(3-propyl-1H-imidazol-3-ium)
 bis(hexafluoridophosphate), C32H56F24N8P4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1105
_journal_page_last               1107
_journal_paper_doi               10.1515/ncrs-2021-0237
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C32 H56 F24 N8 P4'
_chemical_formula_sum            'C32 H56 F24 N8 P4'
_chemical_formula_weight         1132.72
_chemical_name_systematic
'1,1'-(butane-1,4-diyl)bis(3-propyl-1H- imidazol-3-ium) bis(hexafluoridophosphate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                81.710(2)
_cell_angle_beta                 89.406(2)
_cell_angle_gamma                89.446(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6769(13)
_cell_length_b                   9.8858(14)
_cell_length_c                   14.510(2)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      2.34
_cell_volume                     1231.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9680
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    0.279
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1123P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1874
_reflns_number_total             4556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0237_suppl.cif
_cod_data_source_block           5007_0m
_cod_database_code               8104678
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.983