Magneto-structural correlation of cyano-substituted 3-tert-butyl-1-phenyl-1,2,4-benzotriazin-4-yl: spin transition behaviour observed in a 6-cyano derivative
Takahashi, Yusuke; Tsuchiya, Naoya; Miura, Youhei; Yoshioka, Naoki; New Journal of Chemistry 42 (2018) 9949–; doi:10.1039/C7NJ04534D

data_7057367
_publ_section_title
;
 Magneto-structural correlation of cyano-substituted
 3-tert-butyl-1-phenyl-1,2,4-benzotriazin-4-yl: spin transition behaviour
 observed in a 6-cyano derivative
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9949
_journal_paper_doi               10.1039/C7NJ04534D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C18 H17 N4'
_chemical_formula_sum            'C18 H17 N4'
_chemical_formula_weight         289.35
_chemical_melting_point          391.0(10)
_chemical_name_systematic
;
3-tert-Butyl-7-cyano-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.945(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.709(3)
_cell_length_b                   7.8316(12)
_cell_length_c                   21.501(6)
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.5934
_cell_measurement_theta_min      2.7681
_cell_volume                     3149.9(11)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection
;
Bruker Instrument Service V3.0.28 (Bruker AXS Inc., 2013)
;
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V 6.3.1(Bruker AXS Inc., 2004)'
_computing_publication_material
;
Generate Report (Bruker AXS Inc., 2013)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10772
_diffrn_reflns_theta_full        23.02
_diffrn_reflns_theta_max         23.02
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'micro focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1000P)^2^+0.4850P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                1422
_reflns_number_total             2196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04534d2.cif
_cod_data_source_block           1Ph3tBu7CNBT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '390-392' was changed to '391.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057366--7057368.cif.
;
_cod_database_code               7057367