2-(2-Pyridyl)pyridinium Triiodide
Fialho De Assis, E.; Howie, R. A.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 955–957; doi:10.1107/S0108270195014533

data_2004711
_publ_section_title
;
 2-(2-Pyridyl)pyridinium Triiodide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              955
_journal_page_last               957
_journal_paper_doi               10.1107/S0108270195014533
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H9 N2 +, I3 -'
_chemical_formula_sum            'C10 H9 I3 N2'
_chemical_formula_weight         537.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.03(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.222(5)
_cell_length_b                   10.725(8)
_cell_length_c                   12.002(8)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1430.3(16)
_computing_cell_refinement       'Nicolet P3 Software'
_computing_data_collection
'Nicolet P3 Software (Nicolet XRD Corporation, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material  'XPUB (Low, 1980)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2825
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '3.0 and 3.8'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.46
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.61
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1683
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.020383F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1683
_reflns_number_total             2269
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1051.cif
_cod_data_source_block           cf1051a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.020383F^2^]' 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^(F)+0.020383F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1430(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004711