Crystal Structure, Spin Polarization, Solid-State Electrochemistry, and High n-Type Carrier Mobility of a Paramagnetic Semiconductor: Vanadyl Tetrakis(thiadiazole)porphyrazine
Yasuhito Miyoshi; Kouji Takahashi; Takuya Fujimoto; Hirofumi Yoshikawa; Michio M. Matsushita; Yukio Ouchi; Mikael Kepenekian; Vincent Robert; Maria Pia Donzello; Claudio Ercolani; Kunio Awaga; Inorganic Chemistry 51 (2012) 456–462; doi:10.1021/ic201880g

data_4327834
_publ_section_title
;
 Crystal Structure, Spin Polarization, Solid-State Electrochemistry, and
 High n-Type Carrier Mobility of a Paramagnetic Semiconductor: Vanadyl
 Tetrakis(thiadiazole)porphyrazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              456
_journal_page_last               462
_journal_paper_doi               10.1021/ic201880g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C16 N16 O S4 V'
_chemical_formula_weight         611.50
_chemical_name_common            VOTTDPz
_chemical_name_systematic
; 
 vanadyl tetrakisthiadiazoleporphyrazine 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.702(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.449(5)
_cell_length_b                   6.861(2)
_cell_length_c                   12.916(5)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0631
_cell_volume                     985.5(6)
_computing_cell_refinement       'Crystal Clear (Rigaku)'
_computing_data_collection       'Crystal Clear (Rigaku)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7628
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_description       rod
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1186P)^2^+2.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                1566
_reflns_number_total             2241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201880g_si_002.cif
_cod_data_source_block           VOalpha
_cod_database_code               4327834