2,2':6',2''-Terpyridinium Trifluoromethanesulfonate, [terpyH](CF~3~SO~3~)
Hergold-Brundic, A.; Popovic, Z.; Matkovic-Calogovic, D.; Acta Crystallographica Section C 52 (1996) 3154–3157; doi:10.1107/S0108270196009584

data_2005817
_publ_contact_author
;
      Dr Antonija Hergold-Brundi\'c
      Laboratory of General and Inorganic Chemistry
      Faculty of Science, University of Zagreb
      Ul. kralja Zvonimira 8
      10000 Zagreb, Croatia
;
_publ_section_title
;
 2,2':6',2''-Terpyridinium Trifluoromethanesulfonate,
 [terpyH](CF~3~SO~3~)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3154
_journal_page_last               3157
_journal_paper_doi               10.1107/S0108270196009584
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H12 N3 + , C F3 O3 S -'
_chemical_formula_moiety         'C16 H12 F3 N3 O3 S'
_chemical_formula_structural     '(C15 H12 N3)(C F3 S O3)'
_chemical_formula_sum            'C16 H12 F3 N3 O3 S'
_chemical_formula_weight         383.35
_chemical_name_systematic
;
2,2':6',2"-Terpyridinium Trifluoromethanesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                77.50(1)
_cell_angle_beta                 89.76(2)
_cell_angle_gamma                76.51(2)
_cell_formula_units_Z            2
_cell_length_a                   12.155(2)
_cell_length_b                   10.867(1)
_cell_length_c                   6.415(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      10.2
_cell_volume                     803.5(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), ORTEP92 (Vickovi\'c, 1994), PLUTON (Spek, 1993)'
_computing_publication_material  'CSU (Vickovi\'c, 1988)'
_computing_structure_refinement
;
SHELX76 (Sheldrick, 1976), CRYSRULER (Rizzoli, Sangermano, Calestani &
Andreetti, 1987)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1915
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        5.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.646
_refine_ls_hydrogen_treatment
'H atoms refined using common isotropic temperature factor'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0431
_reflns_number_observed          1885
_reflns_number_total             1915
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1032.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005817