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_7219472
_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         'C5 H3 N3'
_chemical_formula_sum            'C5 H3 N3'
_chemical_formula_weight         105.10
_chemical_melting_point          313
_chemical_name_common            2-cyanopyrimidine
_chemical_name_systematic
; 
2-cyanopyrimidine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2014-07-15 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.97105(6)
_cell_length_b                   8.12770(14)
_cell_length_c                   16.0709(3)
_cell_measurement_temperature    295
_cell_volume                     518.696(15)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      295
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68884
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method powder
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.007948
_pd_meas_2theta_range_max        38.99840
_pd_meas_2theta_range_min        4.50180
_pd_meas_number_of_points        4342
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.007948
_pd_proc_2theta_range_max        38.9984
_pd_proc_2theta_range_min        4.5018
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.4096
_pd_proc_ls_prof_wR_expected     0.0932
_pd_proc_ls_prof_wR_factor       2.7353
_pd_proc_number_of_points        4342
_pd_proc_wavelength              0.688840
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   29.33
_refine_ls_number_parameters     9
_refine_ls_number_reflns         371
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.1463
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c5ce00097a2.cif
_cod_data_source_block           2-cyanopyrimidine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        518.696(16)
_cod_database_code               7219472
_pd_proc_ls_prof_cr_factor       15.5438
_pd_proc_ls_prof_cwr_factor      18.0158
_pd_proc_ls_prof_cwr_expected    0.6142
_pd_proc_ls_prof_chi2            860.4793
_pd_proc_ls_prof_echi2           863.7944