#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/58/2005817.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005817
loop_
_publ_author_name
'Hergold-Brundic, A.'
'Popovic, Z.'
'Matkovic-Calogovic, D.'
_publ_contact_author
;
      Dr Antonija Hergold-Brundić
      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](CF₃SO₃)
;
_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 (Vicković, 1994), PLUTON (Spek, 1993)'
_computing_publication_material  'CSU (Vicković, 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       θ/2θ
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
S 1 0.83587(8) 0.38442(9) 0.46732(16) 0.0474(3) Uani d S
O1 1 0.8133(3) 0.3899(3) 0.2469(4) 0.074(1) Uani d O
O2 1 0.8555(3) 0.5015(3) 0.5115(5) 0.075(1) Uani d O
O3 1 0.9106(2) 0.2665(3) 0.5811(5) 0.075(1) Uani d O
F1 1 0.6188(2) 0.4745(3) 0.4870(5) 0.091(1) Uani d F
F2 1 0.6732(2) 0.2676(3) 0.5792(5) 0.091(1) Uani d F
F3 1 0.7060(3) 0.3852(3) 0.7894(4) 0.100(2) Uani d F
C1 1 0.7022(4) 0.3774(4) 0.5861(6) 0.056(2) Uani d C
N11 1 0.8465(3) 0.7195(3) 0.6876(5) 0.044(1) Uani d N
C12 1 0.8559(3) 0.8428(3) 0.6310(6) 0.041(1) Uani d C
C13 1 0.9109(3) 0.8892(4) 0.7736(6) 0.051(1) Uani d C
C14 1 0.9522(3) 0.8096(4) 0.9676(7) 0.058(2) Uani d C
C15 1 0.9370(3) 0.6852(4) 1.0241(6) 0.057(2) Uani d C
C16 1 0.8837(3) 0.6409(4) 0.8776(6) 0.052(2) Uani d C
N21 1 0.7460(2) 0.8564(3) 0.3171(4) 0.039(1) Uani d N
C22 1 0.8029(3) 0.9184(3) 0.4211(6) 0.040(1) Uani d C
C23 1 0.8102(4) 1.0460(4) 0.3409(7) 0.054(2) Uani d C
C24 1 0.7559(4) 1.1102(4) 0.1475(7) 0.061(2) Uani d C
C25 1 0.6960(4) 1.0483(3) 0.0386(6) 0.053(2) Uani d C
C26 1 0.6938(3) 0.9199(3) 0.1281(6) 0.041(1) Uani d C
N31 1 0.5950(3) 0.9057(3) -0.1858(5) 0.052(1) Uani d N
C32 1 0.6361(3) 0.8465(3) 0.0125(6) 0.042(1) Uani d C
C33 1 0.6291(4) 0.7216(4) 0.1059(6) 0.060(2) Uani d C
C34 1 0.5798(4) 0.6544(4) -0.0098(8) 0.072(2) Uani d C
C35 1 0.5383(4) 0.7130(4) -0.2145(7) 0.066(2) Uani d C
C36 1 0.5465(4) 0.8387(4) -0.2938(6) 0.061(2) Uani d C
H11 1 0.8203 0.6813 0.5753 0.072(4) Uiso d H
H13 1 0.9174 0.9843 0.7356 0.072(4) Uiso d H
H14 1 0.9881 0.8439 1.0764 0.072(4) Uiso d H
H15 1 0.9627 0.6331 1.1762 0.072(4) Uiso d H
H16 1 0.8605 0.5543 0.8943 0.072(4) Uiso d H
H23 1 0.8614 1.0819 0.4161 0.072(4) Uiso d H
H24 1 0.7575 1.2052 0.1021 0.072(4) Uiso d H
H25 1 0.6470 1.1000 -0.1010 0.072(4) Uiso d H
H33 1 0.6604 0.6754 0.2519 0.072(4) Uiso d H
H34 1 0.5806 0.5586 0.0560 0.072(4) Uiso d H
H35 1 0.5109 0.6748 -0.3462 0.072(4) Uiso d H
H36 1 0.5195 0.8799 -0.4457 0.072(4) Uiso d H
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-7 -1 0
-3 0 2
1 -2 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O3 S C1 102.9(2) yes
O2 S C1 102.3(2) yes
O2 S O3 115.5(2) yes
O1 S C1 103.8(2) yes
O1 S O3 115.1(2) yes
O1 S O2 114.7(2) yes
F2 C1 F3 107.6(4) yes
F1 C1 F3 107.0(4) yes
F1 C1 F2 107.2(4) yes
S C1 F3 111.2(4) yes
S C1 F2 111.8(3) yes
S C1 F1 111.7(3) yes
C12 N11 C16 123.7(4) yes
N11 C12 C22 116.4(3) yes
N11 C12 C13 118.0(3) yes
C13 C12 C22 125.6(3) yes
C12 C13 C14 119.5(4) yes
C13 C14 C15 121.0(4) yes
C14 C15 C16 118.2(4) yes
N11 C16 C15 119.6(4) yes
C22 N21 C26 118.5(3) yes
C12 C22 N21 115.2(3) yes
N21 C22 C23 122.9(4) yes
C12 C22 C23 121.9(4) yes
C22 C23 C24 118.1(4) yes
C23 C24 C25 119.9(4) yes
C24 C25 C26 118.7(4) yes
N21 C26 C25 122.0(4) yes
C25 C26 C32 120.9(3) yes
N21 C26 C32 117.1(3) yes
C32 N31 C36 117.1(3) yes
C26 C32 N31 116.7(3) yes
N31 C32 C33 122.5(4) yes
C26 C32 C33 120.8(3) yes
C32 C33 C34 119.1(4) yes
C33 C34 C35 119.2(4) yes
C34 C35 C36 117.9(4) yes
N31 C36 C35 124.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O1 1.427(3) yes
S O2 1.433(4) yes
S O3 1.434(3) yes
S C1 1.803(5) yes
F1 C1 1.327(5) yes
F2 C1 1.330(6) yes
F3 C1 1.327(5) yes
N11 C12 1.342(5) yes
N11 C16 1.339(5) yes
C12 C13 1.378(6) yes
C12 C22 1.478(5) yes
C13 C14 1.373(5) yes
C14 C15 1.377(6) yes
C15 C16 1.372(6) yes
N21 C22 1.339(5) yes
N21 C26 1.337(4) yes
C26 C25 1.396(5) yes
C26 C32 1.483(6) yes
C25 C24 1.381(7) yes
C24 C23 1.371(6) yes
C23 C22 1.394(5) yes
N31 C36 1.334(6) yes
N31 C32 1.335(5) yes
C36 C35 1.377(6) yes
C35 C34 1.370(6) yes
C34 C33 1.373(7) yes
C33 C32 1.382(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21137926
