9,10-Bis[3-(2-pyridylmethyl)imidazolium-1-ylmethyl]anthracene bis(hexafluorophosphate)
Yong-Sheng Liu; Feng-Bo Xu; Jun-Wen Wang; Qing-Shan Li; Hai-Bin Song; Zheng-Zhi Zhang; Acta Crystallographica Section E 61 (2005) o2930–o2931; doi:10.1107/S1600536805023196

data_2206650
_publ_section_title
;
 9,10-Bis[3-(2-pyridylmethyl)imidazolium-1-ylmethyl]anthracene
 bis(hexafluorophosphate)
;
_journal_coeditor_code           CI6612
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2930
_journal_page_last               o2931
_journal_paper_doi               10.1107/S1600536805023196
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H30 N6 2+, 2P F6 -'
_chemical_formula_moiety         'C34 H30 N6 2+, 2F6 P -'
_chemical_formula_sum            'C34 H30 F12 N6 P2'
_chemical_formula_weight         812.58
_chemical_name_systematic
;
9,10-Bis[3-(2-pyridylmethyl)imidazolium-1-ylmethyl]anthracene
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
_cell_angle_alpha                65.621(2)
_cell_angle_beta                 75.971(3)
_cell_angle_gamma                76.993(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2564(15)
_cell_length_b                   9.7534(15)
_cell_length_c                   11.4425(18)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.32
_cell_volume                     903.7(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5051
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1121P)^2^+0.4256P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                2248
_reflns_number_total             3594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6612.cif
_cod_data_source_block           I
_cod_database_code               2206650
_cod_database_fobs_code          2206650