#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004592.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_2004592
loop_
_publ_author_name
'Tafeenko, V. A.'
'Schenk, H.'
'Paseshnichenko, K. A.'
'Aslanov, L. A.'
_publ_section_title
;
 7-Methyl-6-phenylimidazo[2,1-b]thiazolium Iodide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              729
_journal_page_last               731
_journal_paper_doi               10.1107/S0108270195006561
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H11 I N2 S'
_chemical_formula_sum            'C12 H11 I N2 S'
_chemical_formula_weight         342.2
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1962, Vol. III)'
_cell_angle_alpha                90
_cell_angle_beta                 113.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2550(10)
_cell_length_b                   30.059(4)
_cell_length_c                   7.4250(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1275.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1761
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        <1.2
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       'approximate prism'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1480
_refine_ls_R_factor_obs          0.019
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F²/[σ²(I) + (0.015F²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.021
_reflns_number_observed          1480
_reflns_number_total             1521
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            cr1172.cif
_cod_data_source_block           cr1172a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^/[\s^2^(I) +
(0.015F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[\s^2^(I) + (0.015F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1276
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2004592
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I 0 .644460(10) 0 .04755(5)
S(1) .4974(4) .73177(3) .5139(3) .0541(3)
N(1) .6536(6) .66790(10) .3733(5) .0430(10)
N(3) .4592(5) .63790(10) .5282(4) .0380(10)
C(2) .5290(7) .67600(10) .4816(6) .0420(10)
C(3) .5447(6) .60370(10) .4505(6) .0360(10)
C(4) .6621(9) .7425(2) .3768(8) .0660(10)
C(5) .7296(9) .7061(2) .3131(8) .0610(10)
C(6) .6667(7) .62240(10) .3532(6) .0410(10)
C(7) .5025(8) .55650(10) .4703(5) .0380(10)
C(8) .2718(7) .5412(2) .4300(7) .0470(10)
C(9) .2395(8) .4959(2) .4440(7) .0520(10)
C(10) .4197(8) .46640(10) .4884(7) .0480(10)
C(11) .6401(8) .4809(2) .5212(7) .0520(10)
C(12) .6810(7) .5263(2) .5150(6) .0440(10)
C(13) .3360(7) .6355(2) .6580(6) .0530(10)
H(4) .707(8) .773(2) .345(8) .040(10)
H(5) .83(2) .700(2) .249(9) .06(2)
H(6) .749(7) .6090(10) .284(7) .010(10)
H(8) .137(8) .565(2) .373(7) .030(10)
H(9) .113(9) .487(2) .402(9) .050(10)
H(10) .373(8) .439(2) .492(9) .05(2)
H(11) .760(10) .460(2) .541(9) .06(2)
H(12) .809(8) .536(2) .519(8) .030(10)
H(131) .190(10) .647(2) .590(10) .08(2)
H(132) .320(10) .60(2) .690(10) .06(2)
H(133) .410(10) .65(3) .760(10) .09(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
C(2) S(1) C(4) 88.3(3) yes
C(2) N(1) C(5) 113.6(4) yes
C(2) N(1) C(6) 108.5(4) yes
C(2) N(3) C(3) 108.0(4) yes
C(2) N(3) C(13) 122.3(4) yes
C(3) N(3) C(13) 129.3(4) yes
S(1) C(2) N(1) 112.7(3) yes
N(1) C(2) N(3) 109.4(3) yes
N(3) C(3) C(6) 107.9(3) yes
S(1) C(4) C(5) 113.8(5) yes
N(1) C(5) C(4) 111.6(6) yes
N(1) C(6) C(3) 106.2(4) yes
C(3) C(7) C(8) 120.1(4) yes
C(3) C(7) C(12) 120.3(4) yes
C(8) C(7) C(12) 119.5(4) yes
C(7) C(8) C(9) 117.8(4) yes
C(8) C(9) C(10) 121.7(5) yes
C(9) C(10) C(11) 120.6(4) yes
C(10) C(11) C(12) 119.4(5) yes
C(7) C(12) C(11) 121.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(2) 1.716(3) yes
S(1) C(4) 1.747(7) yes
N(1) C(2) 1.350(7) yes
N(1) C(5) 1.384(7) yes
N(1) C(6) 1.382(4) yes
N(3) C(2) 1.321(5) yes
N(3) C(3) 1.388(5) yes
N(3) C(13) 1.460(6) yes
C(3) C(6) 1.367(7) yes
C(3) C(7) 1.461(4) yes
C(4) C(5) 1.327(9) yes
C(7) C(8) 1.426(7) yes
C(7) C(12) 1.371(7) yes
C(8) C(9) 1.387(8) yes
C(9) C(10) 1.365(7) yes
C(10) C(11) 1.370(7) yes
C(11) C(12) 1.393(8) yes
C(4) H(4) 1.02(5) no
C(5) H(5) 0.95(8) no
C(6) H(6) 0.96(5) no
C(8) H(8) 1.05(4) no
C(9) H(9) 0.77(5) no
C(10) H(10) 0.86(6) no
C(11) H(11) 0.95(7) no
C(12) H(12) 0.84(5) no
C(13) H(131) 0.91(6) no
C(13) H(132) 1.11(8) no
C(13) H(133) 0.83(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
I N(3) 3.811(2) . yes
I C(4) 3.763(6) 4_464 yes
I S(1) 3.7220(10) 4_464 yes
I N(3) 3.759(2) 1_454 yes
