Crystal structure of 1,1′-(hexane-1,6-diyl)bis(3-methyl-1H-imidazol-3-ium) bis(hexafluoro phosphate), C14H24F12N4P2
Xu-Liang, Nie; Juan-Hua, Kong; Jing, Chen; Jin-Zhu, Chen; Wan-Ming, Xiong; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 73–74; doi:10.1515/ncrs-2016-0153

data_8106436
_publ_section_title
;
 Crystal structure of
 1,1&#x2032;-(hexane-1,6-diyl)bis(3-methyl-1H-imidazol-3-ium)
 bis(hexafluoro phosphate), C14H24F12N4P2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_page_last               74
_journal_paper_doi               10.1515/ncrs-2016-0153
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C14 H24 F12 N4 P2'
_chemical_formula_sum            'C14 H24 F12 N4 P2'
_chemical_formula_weight         538.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.2060(10)
_cell_angle_beta                 64.2980(10)
_cell_angle_gamma                89.661(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8173(12)
_cell_length_b                   8.8845(12)
_cell_length_c                   9.1494(12)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.65
_cell_volume                     553.72(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4276
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.4937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                1821
_reflns_number_total             2044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0153_suppl.cif
_cod_data_source_block           3071_0m
_cod_database_code               8106436
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n