An azonia derivative of hexahelicene
Sato, Kiyoshi; Arai, Sadao; Yamagishi, Takamichi; Tanase, Tomoaki; Acta Crystallographica Section C 59 (2003) o162–o164; doi:10.1107/S0108270102023739

data_2013193
_publ_section_title
;
 An azonia derivative of hexahelicene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o162
_journal_page_last               o164
_journal_paper_doi               10.1107/S0108270102023739
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H16 N 1+, F6 P 1-'
_chemical_formula_moiety         'C25 H16 N 1+, F6 P 1-'
_chemical_formula_structural     '(C25 H16 N) (F6 P)'
_chemical_formula_sum            'C25 H16 F6 N P'
_chemical_formula_weight         475.37
_chemical_melting_point          509.0(10)
_chemical_name_systematic        '8a-Azoniahexahelicene hexafluorophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.219(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1026(7)
_cell_length_b                   12.1235(9)
_cell_length_c                   18.0190(10)
_cell_measurement_reflns_used    4702
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1950.5(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2000)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93  (Sheldrick, 1993)'
_computing_structure_solution
'SIR92 (Altomare et al., 1994) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 27.4835
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11700
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         27.4835
_diffrn_reflns_theta_min         3.3617
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3690
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0525P)^2^+0.1568P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                3690
_reflns_number_total             4412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 508-510 K' was changed to
'509.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value ' 508-510 K' was changed to
'509.0(10)' - the average value was taken and precision was
estimated.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H16 F6 N1 P1'
_cod_database_code               2013193
_cod_database_fobs_code          2013193