1-Phenyl-3-(pyrid-2-yl)benzo[e][1,2,4]triazinyl: the first "Blatter radical" for coordination chemistry.
Morgan, Ian S.; Peuronen, Anssi; Hänninen, Mikko M; Reed, Robert W.; Clérac, Rodolphe; Tuononen, Heikki M.; Inorganic chemistry 53 (2014) 33–35; doi:10.1021/ic402954p

data_4337590
_publ_section_title
;
 1-Phenyl-3-(pyrid-2-yl)benzo[e][1,2,4]triazinyl: the first &quot;Blatter
 radical&quot; for coordination chemistry.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              33
_journal_page_last               35
_journal_paper_doi               10.1021/ic402954p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H13 N4'
_chemical_formula_sum            'C18 H13 N4'
_chemical_formula_weight         285.32
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-11-21
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.733(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8690(4)
_cell_length_b                   10.0658(4)
_cell_length_c                   15.5522(6)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.7490
_cell_measurement_theta_min      5.2360
_cell_volume                     1381.46(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -75.00  -22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -37.0000 -150.0000 53

  2 omega  -45.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176   37.0000    0.0000 77

  3 omega  -39.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176   37.0000 -120.0000 41

  4 omega   57.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6176 -125.0000  -30.0000 41

  5 omega   29.00  109.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 80

  6 omega   89.00  169.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 80

  7 omega  103.00  178.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 75

  8 omega   45.00  116.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 71

  9 omega   36.00   89.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 53

 10 omega   36.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1301534000
_diffrn_orient_matrix_UB_12      -0.0085632000
_diffrn_orient_matrix_UB_13      -0.0583766000
_diffrn_orient_matrix_UB_21      0.0085934000
_diffrn_orient_matrix_UB_22      0.1528274000
_diffrn_orient_matrix_UB_23      -0.0025991000
_diffrn_orient_matrix_UB_31      0.1165229000
_diffrn_orient_matrix_UB_32      -0.0011342000
_diffrn_orient_matrix_UB_33      0.0803601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4668
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.988
_diffrn_reflns_theta_min         5.242
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2265
_exptl_crystal_size_mid          0.1017
_exptl_crystal_size_min          0.0688
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0578P)^2^+0.1333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2117
_reflns_number_total             2553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402954p_si_002.cif
_cod_data_source_block           im01-91-red2
_cod_original_cell_volume        1381.44(10)
_cod_database_code               4337590
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C18 H13 N4'
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C9(H9), C19(H19), C16(H16), C12(H12), C8(H8), C14(H14),
 C13(H13), C7(H7), C15(H15), C6(H6), C21(H21)
;