Pyridinium Trifluoroacetate: Spoked Columns of Hydrogen-Bonded Cyclic Dimers
Palmore, G. Tayhas R.; McBride-Wieser, Mary T.; Acta Crystallographica Section C 53 (1997) 1904–1907; doi:10.1107/S0108270197009414

data_2006755
_publ_contact_author
; G. Tayhas R. Palmore
  Department of Chemistry
  University of California
  Davis, CA 95616
  USA
;
_publ_section_title
;
 Pyridinium Trifluoroacetate: Spoked Columns of Hydrogen-Bonded Cyclic
 Dimers
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1904
_journal_page_last               1907
_journal_paper_doi               10.1107/S0108270197009414
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C5 H6 N) + , (C2 F3 O2) -'
_chemical_formula_sum            'C7 H6 F3 N O2'
_chemical_formula_weight         193.13
_chemical_melting_point          355.15
_chemical_name_common            'pyridinium trifluoroacetate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   14.493(2)
_cell_length_b                   14.493(2)
_cell_length_c                   10.191(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      4.87
_cell_volume                     1853.8(5)
_computing_cell_refinement       'P3/P4-PC software'
_computing_data_collection       'P3/P4-PC software (Siemens, 1991a)'
_computing_data_reduction        'XDISK  (Siemens, 1991b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'XCIF SHELXL96'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3010
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'XABS2 (Parkins, Moezzi & Hope, 1995)'
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'clear blocks'
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.0008(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.799
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_obs          .028
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.126
_refine_ls_wR_factor_obs         .0734
_reflns_number_observed          2870
_reflns_number_total             3010
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1317.cif
_cod_data_source_block           palmore_p32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '82\%' was changed to '355.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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 '82\%' was changed to '355.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006755