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_7219471
_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 H6 N4'
_chemical_formula_sum            'C5 H6 N4'
_chemical_formula_weight         122.14
_chemical_name_common
; 
pyrimidine-2-carboximidamide
;
_chemical_name_systematic
; 
pyrimidine-2-carboximidamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2014-07-15 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                84.431(2)
_cell_angle_beta                 71.913(3)
_cell_angle_gamma                80.163(2)
_cell_formula_units_Z            2
_cell_length_a                   5.55795(14)
_cell_length_b                   7.25941(12)
_cell_length_c                   7.7260(2)
_cell_measurement_temperature    295
_cell_volume                     291.642(13)
_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            yellow
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method powder
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.007948
_pd_meas_2theta_range_max        39.50700
_pd_meas_2theta_range_min        4.50180
_pd_meas_number_of_points        4406
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.007948
_pd_proc_2theta_range_max        39.5064
_pd_proc_2theta_range_min        4.5012
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        6.3926
_pd_proc_ls_prof_wR_expected     0.0733
_pd_proc_ls_prof_wR_factor       6.8328
_pd_proc_number_of_points        4406
_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   93.25
_refine_ls_number_parameters     11
_refine_ls_number_reflns         671
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            16.3048
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c5ce00097a2.cif
_cod_data_source_block           carboximidamide
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        291.643(12)
_cod_database_code               7219471
_pd_proc_ls_prof_cr_factor       18.5791
_pd_proc_ls_prof_cwr_factor      23.4274
_pd_proc_ls_prof_cwr_expected    0.2512
_pd_proc_ls_prof_chi2            8694.9746
_pd_proc_ls_prof_echi2           8778.4414