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_4337591
_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         'C28 H15 Cu F12 N4 O4'
_chemical_formula_sum            'C28 H15 Cu F12 N4 O4'
_chemical_formula_weight         762.98
_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 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.937(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6356(7)
_cell_length_b                   12.6090(3)
_cell_length_c                   17.3227(4)
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.1970
_cell_measurement_theta_min      3.8330
_cell_volume                     6004.4(3)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0365437000
_diffrn_orient_matrix_UB_12      -0.1103420000
_diffrn_orient_matrix_UB_13      0.0131650000
_diffrn_orient_matrix_UB_21      -0.0835673000
_diffrn_orient_matrix_UB_22      -0.0487482000
_diffrn_orient_matrix_UB_23      -0.0091026000
_diffrn_orient_matrix_UB_31      0.0019730000
_diffrn_orient_matrix_UB_32      -0.0187922000
_diffrn_orient_matrix_UB_33      -0.0537392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20782
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         3.668
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.724
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.1649
_exptl_crystal_size_min          0.0908
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         10654
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.6129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8944
_reflns_number_total             10654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402954p_si_003.cif
_cod_data_source_block           im01-109-red
_cod_database_code               4337591
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C28 H15 N4 O4 F12 Cu1'
_reflns_odcompleteness_completeness 98.96
_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. Restrained distances
 F5BB-C27B = F5BA-C27B = F4BB-C27B = F4BA-C27B = F6BA-C27B = F6BB-C27B
 1.33 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F4BA \\sim F4BB \\sim F6BA \\sim F6BB \\sim F5BB \\sim F5BA: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C28A \\sim F9A \\sim F8A \\sim F7A: within 1.2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C23B \\sim F1B \\sim F2B \\sim F3B: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(F6BA) \\sim Ueq, Uanis(F6BB) \\sim Ueq, Uanis(F4BA) \\sim Ueq,
Uanis(F4BB) \\sim Ueq, Uanis(F5BA) \\sim Ueq, Uanis(F5BB) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(F7A) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.05
Uanis(F2B) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.05
4. Others
 Sof(F5BB)=Sof(F6BB)=Sof(F4BB)=1-FVAR(1)
 Sof(F4BA)=Sof(F5BA)=Sof(F6BA)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C25A(H25A), C19A(H19A), C19B(H19B), C21B(H21B), C6B(H6B), C20A(H20A),
 C6A(H6A), C20B(H20B), C16B(H16B), C18B(H18B), C30B(H30B), C14A(H14A),
 C25B(H25B), C7B(H7B), C14B(H14B), C13A(H13A), C15A(H15A), C7A(H7A), C12A(H12A),
  C13B(H13B), C16A(H16A), C30A(H30A), C9B(H9B), C12B(H12B), C21A(H21A),
 C8A(H8A), C9A(H9A), C15B(H15B), C8B(H8B), C18A(H18A)
;