7-Methyl-6-phenylimidazo[2,1-<i>b</i>]thiazolium Iodide
Tafeenko, V. A.; Schenk, H.; Paseshnichenko, K. A.; Aslanov, L. A.; Acta Crystallographica Section C 52 (1996) 729–731; doi:10.1107/S0108270195006561

data_2004592
_publ_section_title
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 7-Methyl-6-phenylimidazo[2,1-<i>b</i>]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       \w
_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 = 4F^2^/[\s^2^(I) + (0.015F^2^)^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
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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