9,10-Bis{2-[1-(2-pyridylmethyl)imidazolium-3-yl]ethoxy}anthracene bis(hexafluoridophosphate)
Li-Hui Guo; Da-Bin Qin; Shao-Jin Gu; Gui-Yu wang; Jie-Wei Luo; Acta Crystallographica Section E 64 (2008) o189–o189; doi:10.1107/S1600536807063842

data_2216981
_publ_section_title
;
 9,10-Bis{2-[1-(2-pyridylmethyl)imidazolium-3-yl]ethoxy}anthracene
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           CI2523
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o189
_journal_page_last               o189
_journal_paper_doi               10.1107/S1600536807063842
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C36 H34 N6 O2 2+, 2P F6 -'
_chemical_formula_moiety         'C36 H34 N6 O2 2+, 2P F6 -'
_chemical_formula_sum            'C36 H34 F12 N6 O2 P2'
_chemical_formula_weight         872.63
_chemical_name_systematic
;
9,10-Bis{2-[1-(2-pyridylmethyl)imidazolium-3-yl]ethoxy}anthracene
bis(hexafluoridophosphate)
;
_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                72.382(7)
_cell_angle_beta                 78.759(7)
_cell_angle_gamma                65.598(7)
_cell_formula_units_Z            1
_cell_length_a                   8.829(4)
_cell_length_b                   9.811(4)
_cell_length_c                   12.586(5)
_cell_measurement_reflns_used    1209
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.73
_cell_volume                     943.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4911
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.3109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1792
_reflns_number_total             3307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2523.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2216981
_cod_database_fobs_code          2216981