Probing through-space and through-bond magnetic exchange couplings in a new benzotriazinyl radical and its metal complexes.
Nasani, Rajendar; Sidharth, Thulaseedharan Nair Sailaja; Roy, Subhadip; Mondal, Arpan; Rawson, Jeremy M.; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14189–14200; doi:10.1039/c9dt01918a

data_7700880
_publ_section_title
;
 Probing through-space and through-bond magnetic exchange couplings in a
 new benzotriazinyl radical and its metal complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14189
_journal_page_last               14200
_journal_paper_doi               10.1039/c9dt01918a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C19 H12 F3 N4'
_chemical_formula_sum            'C19 H12 F3 N4'
_chemical_formula_weight         353.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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Olex2 1.2-dev
(compiled 2017.10.03 svn.r3461 for OlexSys, GUI svn.r5356)
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_audit_update_record
;
2018-12-02 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                70.372(3)
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_cell_measurement_reflns_used    4354
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.05
_cell_volume                     787.32(9)
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_diffrn_ambient_temperature      140.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.999
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.5
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2262
_reflns_number_total             3094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01918a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7700880--7700883.cif.'
_cod_database_code               7700880
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C22(H22), C23(H23), C24(H24), C2(H2), C3(H3), C26(H26), C9(H9),
 C25(H25), C10(H10), C12(H12), C11(H11)
;
_shelx_res_checksum              61582
_olex2_submission_special_instructions 'No special instructions were received'