1,1'-(Hexane-1,6-diyl)dipyridinium bis(hexafluorophosphate)
Liang, Jin-hua; Jin, Dong; Gao, Xiao-feng; Wang, Jin-tang; Acta Crystallographica Section E 64 (2008) o2495–; doi:10.1107/S1600536808039639

data_2220241
_publ_section_title
;
 1,1'-(Hexane-1,6-diyl)dipyridinium bis(hexafluorophosphate)
;
_journal_coeditor_code           HK2581
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2495
_journal_paper_doi               10.1107/S1600536808039639
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H22 N2 2+, 2P1 F6 -'
_chemical_formula_moiety         'C16 H22 N2 2+, 2(F6 P -)'
_chemical_formula_sum            'C16 H22 F12 N2 P2'
_chemical_formula_weight         532.30(3)
_chemical_melting_point          513
_chemical_name_systematic
;
1,1'-(Hexane-1,6-diyl)dipyridinium bis(hexafluorophosphate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.13(3)
_cell_angle_beta                 65.46(3)
_cell_angle_gamma                74.37(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9140(16)
_cell_length_b                   9.2930(18)
_cell_length_c                   9.4870(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     572.0(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2172
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2014
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+0.95P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                1499
_reflns_number_total             2014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2581.cif
_cod_data_source_block           I
_cod_database_code               2220241
_cod_database_fobs_code          2220241