2-Methyl-4,6-diphenyl-1,2,3-triazinium iodide
Yamaguchi, K.; Itoh, T.; Okada, M.; Ohsawa, A.; Acta Crystallographica Section C 48 (1992) 964–965; doi:10.1107/S0108270192002269

data_2000935
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 2-Methyl-4,6-diphenyl-1,2,3-triazinium iodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              964
_journal_page_last               965
_journal_paper_doi               10.1107/S0108270192002269
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H14 N3 1+,I 1-'
_chemical_formula_sum            'C16 H14 I N3'
_chemical_formula_weight         375.21
_chemical_name_systematic
;
2-methyl-4,6-diphenyl-1,2,3-triazinium iodide
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 113.95(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.234(2)
_cell_length_b                   11.9840(10)
_cell_length_c                   7.4680(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      27.0
_cell_volume                     1491.4(4)
_computing_cell_refinement       'AFD (Rigaku Corporation, 1985)'
_computing_data_collection       'RCRYSTAN (Rigaku Corporation, 1985)'
_computing_data_reduction        RCRYSTAN
_computing_molecular_graphics    'ACV (Stardent Computer Inc., 1990)'
_computing_publication_material  'XPACK (Yamaguchi, 1987)'
_computing_structure_refinement  RCRYSTAN
_computing_structure_solution
' SAPI85 (Yao, Zheng, Qian, Han, Gu & Fan, 1985)'
_diffrn_measurement_device       'RIGAKU AFC-5'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1307
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.98
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Reddish
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.398
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1085
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.176
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.035F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1085
_reflns_number_total             1117
_reflns_observed_criterion       '[F>3\s(F)]'
_cod_data_source_file            as1000.cif
_cod_data_source_block           9109ITH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.035F^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)+0.035F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1491.3(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H14 N3 I'
_cod_database_code               2000935