Crystal structure of 1,1′-(hexane-1,6-diyl)bis(3-ethyl-1H-imidazol-3-ium) bis(hexafluorido phosphate), C16H28F12N4P2
Wen, Zhao; Jing, Chen; Wan-Ming, Xiong; Ying-Dong, Lan; Xu-Liang, Nie; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 609–611; doi:10.1515/ncrs-2018-0527

data_8105796
_publ_section_title
;
 Crystal structure of
 1,1&#x2032;-(hexane-1,6-diyl)bis(3-ethyl-1H-imidazol-3-ium)
 bis(hexafluorido phosphate), C16H28F12N4P2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_page_last               611
_journal_paper_doi               10.1515/ncrs-2018-0527
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C16 H28 N4, 2(F6 P)'
_chemical_formula_sum            'C16 H28 F12 N4 P2'
_chemical_formula_weight         566.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 111.2360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7921(12)
_cell_length_b                   16.173(2)
_cell_length_c                   9.1376(12)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.52
_cell_volume                     1211.1(3)
_computing_cell_refinement       'APEX2, SAINT and SADABS [1]'
_computing_data_collection       'APEX2, SAINT and SADABS [1]'
_computing_data_reduction        'APEX2, SAINT and SADABS [1]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    0.284
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.4622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1691
_reflns_number_total             2125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0527_suppl.cif
_cod_data_source_block           3687_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H28 N4, 2(F6 P)'
_cod_database_code               8105796
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              58758
_shelx_hkl_checksum              14809