1-(2-Methoxyphenyl)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl: A Tricky “Structure-to-Magnetism” Correlation Aided by DFT Calculations
Bazzi, Fadwat; Danke, Alexander J.; Lawson, Daniel B.; Manoli, Maria; Leitus, Gregory; Koutentis, Panayiotis Andreas; Constantinides, Christos P.; CrystEngComm  (2020) –; doi:10.1039/D0CE00669F

data_7240735
_publ_section_title
;
 1-(2-Methoxyphenyl)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl: A
 Tricky &#x201C;Structure-to-Magnetism&#x201D; Correlation Aided by DFT
 Calculations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00669F
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 N3 O'
_chemical_formula_sum            'C20 H16 N3 O'
_chemical_formula_weight         314.36
_chemical_name_systematic
1-(2-Anisole)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.44(3)
_cell_angle_beta                 100.57(3)
_cell_angle_gamma                90.58(3)
_cell_formula_units_Z            4
_cell_length_a                   10.210(2)
_cell_length_b                   12.081(2)
_cell_length_c                   13.653(3)
_cell_measurement_reflns_used    10601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5800
_cell_measurement_theta_min      1.6370
_cell_volume                     1556.5(6)
_computing_cell_refinement
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)'
_computing_data_collection
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)'
_computing_data_reduction
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.349
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Cyclohexane/DCM (9:1)'
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0737P)^2^+1.1869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             5695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00669f2.cif
_cod_data_source_block           fb004
_cod_database_code               7240735
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_oxdiff_exptl_absorpt_empirical_full_min 0.725
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              84524