Quinolizinium hexafluorophosphate
Sato, Kiyoshi; Arai, Sadao; Yamagishi, Takamichi; Tanase, Tomoaki; Acta Crystallographica Section C 57 (2001) 174–175; doi:10.1107/S0108270100015742

data_2011741
_publ_section_title
;
 Quinolizinium hexafluorophosphate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              174
_journal_page_last               175
_journal_paper_doi               10.1107/S0108270100015742
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H8 N + , P F6 -'
_chemical_formula_structural     'C9 H8 N + , P F6 -'
_chemical_formula_sum            'C9 H8 F6 N P'
_chemical_formula_weight         275.13
_chemical_melting_point          272.8(3)
_chemical_name_systematic        'Quinolizinium hexafluorophosphate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.505(3)
_cell_length_b                   9.541(3)
_cell_length_c                   6.827(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    145.2
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     500.7(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_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      145.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .010
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            656
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        -.62
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             276.00
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .29
_refine_diff_density_min         -.32
_refine_ls_extinction_coef       .020
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         562
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          .028
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0321P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                562
_reflns_number_total             615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '272.5-273' was changed to '272.8(3)'
- 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 '272.5-273' was changed to '272.8(3)'
- 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      'C 2/m'
_cod_original_formula_sum        'C9 H8 F6 N1 P1'
_cod_database_code               2011741
_cod_database_fobs_code          2011741