1-{2-[(2-hydroxybenzylidene)-amino]-ethyl}-3-methyl-3<i>H</i>-imidazolium hexafluorophosphate
Li, Bin; Li, Yi-Qun; Cai, Yue-Peng; Zhou, Mei-Yun; Acta Crystallographica Section E 64 (2008) o2365–; doi:10.1107/S1600536808037124

data_2220365
_publ_section_title
;
 1-{2-[(2-hydroxybenzylidene)-amino]-ethyl}-3-methyl-3<i>H</i>-imidazolium
 hexafluorophosphate
;
_journal_coeditor_code           TK2322
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2365
_journal_paper_doi               10.1107/S1600536808037124
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H16 N3 O +, P F6 -'
_chemical_formula_moiety         'C13 H16 N3 O +, F6 P -'
_chemical_formula_sum            'C13 H16 F6 N3 O P'
_chemical_formula_weight         375.26
_chemical_name_systematic
;
1-{2-[(2-Hydroxybenzylidene)amino]ethyl}-3-methylimidazol-3-ium
hexafluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 118.342(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.239(15)
_cell_length_b                   7.134(4)
_cell_length_c                   18.017(9)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.9
_cell_volume                     3195(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8091
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max_lt       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^)+(0.095P)^2^+15.5678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.189
_refine_ls_wR_factor_ref         0.215
_reflns_number_gt                1965
_reflns_number_total             2969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2322.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        3194(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220365
_cod_database_fobs_code          2220365