Bistability and the Phase Transition in 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
Jaclyn L. Brusso; Owen P. Clements; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Richard T. Oakley; Robert W. Reed; John F. Richardson; Journal of the American Chemical Society 126 (2004) 14692–14693; doi:10.1021/ja044979q

data_4113158
_publ_section_title
;
 Bistability and the Phase Transition in
 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14692
_journal_page_last               14693
_journal_paper_doi               10.1021/ja044979q
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C4 H2 N3 S2'
_chemical_formula_sum            'C4 H2 N3 S2'
_chemical_formula_weight         156.21
_chemical_melting_point_gt       388
_chemical_name_common            PDTA
_chemical_name_systematic
; 
 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.953(2)
_cell_angle_beta                 75.202(11)
_cell_angle_gamma                76.340(10)
_cell_formula_units_Z            4
_cell_length_a                   7.0520(13)
_cell_length_b                   7.9277(13)
_cell_length_c                   11.4931(14)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      48.875
_cell_measurement_theta_min      5.544
_cell_volume                     575.72(16)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2001)'
_computing_data_collection       'SMART 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      323(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3000
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                1794
_reflns_number_total             3000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044979qsi20041005_120134_2.cif
_cod_data_source_block           ltpdta0m
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4113158