Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.
Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S.; The Journal of organic chemistry 79 (2014) 8189–8201; doi:10.1021/jo5014004

data_4029898
_publ_section_title
;
 Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A
 Comparative Study with Related Tetracyano Electron Acceptors.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8189
_journal_page_last               8201
_journal_paper_doi               10.1021/jo5014004
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C4 H4 N6 O2'
_chemical_formula_weight         168.1
_chemical_name_common
;
1,2,4,5-tetrazine-3,6dicarboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.508(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1187(3)
_cell_length_b                   5.06264(19)
_cell_length_c                   6.6952(3)
_cell_measurement_temperature    295
_cell_volume                     308.97(2)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       Spec
_computing_data_reduction        asap
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      295
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.69998
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       LV01-20_profile
_pd_char_colour                  magenta
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        42
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        8001
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 14 coeffecients
;
_pd_proc_ls_pref_orient_corr
; 
none 
;
_pd_proc_ls_profile_function
;
TOPAS Simple_Axial_Model function with Rp=9999,Rs=300
Peaks pseudo-Voigt shape, with refined anisotropic strain broadening
per Stephens, P. W., J. Appl. Cryst. (1999). 32, 281-289.
;
_pd_proc_ls_prof_R_factor        0.0600
_pd_proc_ls_prof_wR_expected     0.0380
_pd_proc_ls_prof_wR_factor       0.0846
_pd_spec_mounting
;
Sealed glass capillary of 1 mm nom diameter
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   2.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0480
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jo5014004_si_001.cif
_cod_data_source_block           TetrazineDicarboxamide
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029897--4029898.cif.
;
_cod_database_code               4029898