Crystal structure of 1,1′-butanebis(3-methyl-1H-imidazol-3-ium)bis(hexafluorophosphate), C12H20F12N4P2
Wan-Ming, Xiong; Jing, Chen; Da-Yong, Peng; Xu-Liang, Nie; Huang, Chang-gan; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 1007–1008; doi:10.1515/ncrs-2017-0135

data_8106750
_publ_section_title
;
 Crystal structure of
 1,1&#x2032;-butanebis(3-methyl-1H-imidazol-3-ium)bis(hexafluorophosphate),
 C12H20F12N4P2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1007
_journal_page_last               1008
_journal_paper_doi               10.1515/ncrs-2017-0135
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C12 H20 F12 N4 P2'
_chemical_formula_sum            'C12 H20 F12 N4 P2'
_chemical_formula_weight         510.26
_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                90.198(5)
_cell_angle_beta                 106.496(5)
_cell_angle_gamma                113.042(5)
_cell_formula_units_Z            1
_cell_length_a                   7.388(4)
_cell_length_b                   8.499(4)
_cell_length_c                   9.347(4)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.63
_cell_volume                     513.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_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  0.0181
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3943
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.026(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0652
_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^)+(0.1078P)^2^+0.4912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1652
_reflns_number_total             1902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0135_suppl.cif
_cod_data_source_block           3150_0m
_cod_original_cell_volume        513.4(4)
_cod_database_code               8106750
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              10051
_shelx_hkl_checksum              49601
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n