Structure and reactivity of 2,4,6-tricyano-1,3,5-triazine under high-pressure conditions
Fanetti, Samuele; Nobrega, Marcelo M.; Dziubek, Kamil; Citroni, Margherita; Sella, Andrea; McMillan, Paul F.; Hanfland, Michael; Bini, Roberto; CrystEngComm 21 (2019) 4493–; doi:10.1039/C8CE02154F

data_7232401
_publ_section_title
;
 Structure and reactivity of 2,4,6-tricyano-1,3,5-triazine under
 high-pressure conditions
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4493
_journal_paper_doi               10.1039/C8CE02154F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12
_chemical_melting_point          393.15
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_audit_update_record
;
2019-02-08 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.760(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.78108(18)
_cell_length_b                   8.47624(15)
_cell_length_c                   9.491(2)
_cell_measurement_reflns_used    283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.6730
_cell_measurement_theta_min      2.0530
_cell_volume                     625.97(13)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_pressure         1985000
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.338
_diffrn_measured_fraction_theta_max 0.214
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41112
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.338
_diffrn_reflns_Laue_measured_fraction_max 0.214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1268
_diffrn_reflns_point_group_measured_fraction_full 0.307
_diffrn_reflns_point_group_measured_fraction_max 0.180
_diffrn_reflns_theta_full        14.281
_diffrn_reflns_theta_max         19.181
_diffrn_reflns_theta_min         3.045
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         967
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+0.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_full    0.271
_reflns_Friedel_fraction_max     0.141
_reflns_number_gt                775
_reflns_number_total             967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02154f1.cif
_cod_data_source_block           TCT_I_1_99_GPa
_cod_depositor_comments
'Adding full bibliography for 7232397--7232407.cif.'
_cod_database_code               7232401
_shelx_shelxl_version_number     2016/6
_oxdiff_exptl_absorpt_empirical_full_min 0.636
_oxdiff_exptl_absorpt_empirical_full_max 6.801
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              3053