Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines-a combined experimental and theoretical study.
Kurach, Ewa; Djurado, David; Rimarčik, Jan; Kornet, Aleksandra; Wlostowski, Marek; Lukeš, Vladimir; Pécaut, Jacques; Zagorska, Malgorzata; Pron, Adam; Physical chemistry chemical physics : PCCP 13 (2011) 2690–2700; doi:10.1039/c0cp01553a

data_7205533
_publ_section_title
;
 Effect of substituents on redox, spectroscopic and structural
 properties of conjugated diaryltetrazines-a combined experimental and
 theoretical study.
;
_journal_issue                   7
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2690
_journal_page_last               2700
_journal_paper_doi               10.1039/c0cp01553a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
;
'C18H10N4S4'
;
_chemical_formula_sum            'C27 H15 N6 S6'
_chemical_formula_weight         615.81
_chemical_name_systematic
;
3,6-bis(2',2-bi-5-thienyl)-1,2,4,5-tetrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.418(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8286(2)
_cell_length_b                   22.7537(9)
_cell_length_c                   19.7775(7)
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.9411
_cell_measurement_theta_min      3.0920
_cell_volume                     2615.14(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
1 omega -13.00 39.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 17.1550 77.0000 180.0000 0.0000 0.0000 52

2 omega -6.00 43.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 17.1550 45.0000 90.0000 0.0000 0.0000 49

3 omega -54.00 -4.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 17.1550 -45.0000 90.0000 0.0000 0.0000 50

4 omega -9.00 32.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 17.1550 -56.0000 209.0000 0.0000 0.0000 41

5 omega 4.00 48.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.7175 56.0000 171.0000 0.0000 0.0000 44

6 omega -78.00 -37.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.7175 -77.0000 300.0000 0.0000 0.0000 41

;
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10794
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2146
_reflns_number_total             3751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CP01553A.TXT
_cod_data_source_block           echo15
_cod_database_code               7205533