Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine
Safin, Damir A.; Tumanov, Nikolay A.; Leitch, Alicea A.; Brusso, Jaclyn L.; Filinchuk, Yaroslav; Murugesu, Muralee; CrystEngComm 17 (2015) 2190–; doi:10.1039/C5CE00097A

data_7219470
_publ_section_title
;
 Elucidating the elusive crystal structure of
 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2190
_journal_paper_doi               10.1039/C5CE00097A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C15 H9 N9'
_chemical_formula_sum            'C15 H9 N9'
_chemical_formula_weight         315.31
_chemical_name_common            TPymT
_chemical_name_systematic
; 
2,4,6-tris(2-pyrimidyl)-1,3,5-triazine
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   10.42385(17)
_cell_length_b                   10.42385(17)
_cell_length_c                   21.7533(2)
_cell_measurement_temperature    295
_cell_volume                     2046.97(5)
_computing_molecular_graphics    'Mercury 3.0'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      295
_diffrn_detector_type            'Scintillation counter'
_diffrn_measurement_device_type  'Rigaku Ultima IV X-ray powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.853
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             972.0
_pd_char_colour                  colorless
_pd_meas_2theta_range_inc        0.010001
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        9495
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010001
_pd_proc_2theta_range_max        100.0153
_pd_proc_2theta_range_min        5.0753
_pd_proc_info_excluded_regions
;
Data from 0 to 7 degrees and from 60 to 180 degrees was excluded 
;
_pd_proc_ls_background_function
;
Linear interpolation between the 20 points
;
_pd_proc_ls_pref_orient_corr
; 
Preferred orientaton was corrected using March-Dollase model 
with (100) direction and coefficient equal 1.36461. 
March-Dollase coefficient was refined.   
;
_pd_proc_ls_profile_function
;
Thompson-Cox-Hastings pseudo-Voigt convoluted with axial divergence asymmetry
function (Finger, Cox & Jephcoat, J. Appl. Cryst. 27, 892, 1994)
;
_pd_proc_ls_prof_R_factor        13.9249
_pd_proc_ls_prof_wR_expected     4.1634
_pd_proc_ls_prof_wR_factor       18.1686
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   4.3639
_refine_ls_number_parameters     10
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     180
_refine_ls_R_I_factor            13.4694
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c5ce00097a2.cif
_cod_data_source_block           TPymT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219470--7219473.cif.
;
_cod_original_cell_volume        2046.98(8)
_cod_database_code               7219470
_cell_formula_units_zprime       2
_pd_proc_ls_prof_cr_factor       19.3613
_pd_proc_ls_prof_cwr_factor      23.4581
_pd_proc_ls_prof_cwr_expected    5.3756
_pd_proc_ls_prof_chi2            19.0432
_pd_proc_ls_prof_echi2           19.4857