4-(Piperidin-1-yl)pyridinium hexafluorophosphate at 150K
James, Bruce D.; Mutrofin, Siti; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 59 (2003) o622–o624; doi:10.1107/S0108270103019358

data_2013603
_publ_section_title
;
 4-(Piperidin-1-yl)pyridinium hexafluorophosphate at 150K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o622
_journal_page_last               o624
_journal_paper_doi               10.1107/S0108270103019358
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C10 H15 N2 + , P F6 -'
_chemical_formula_moiety         'C10 H15 N2 + , P F6 -'
_chemical_formula_sum            'C10 H15 F6 N2 P'
_chemical_formula_weight         308.21
_chemical_name_systematic        '4-Piperidinylpyridinium hexafluorophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.9370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8140(10)
_cell_length_b                   10.4199(8)
_cell_length_c                   20.072(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2563.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'Xtal3.4 (Hall et al, 1995)'
_computing_molecular_graphics    Xtal3.4
_computing_publication_material  'BONDLA and CIFIO in Xtal3.4'
_computing_structure_refinement  'CRYLSQ in Xtal3.4'
_computing_structure_solution    Xtal3.4
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29464
_diffrn_reflns_theta_full        29.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.982
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     463
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.052
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                4871
_reflns_number_total             6423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1273.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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/n'
_cod_original_formula_sum        'C10 H15 F6 N2 P1'
_cod_database_code               2013603
_cod_database_fobs_code          2013603