Polymorphism in a π-Stacked 1,3,2-Dithiazolyl Radical: Pyridyl-1,3,2-Dithiazolyl
Alberola, Antonio; Clements, Owen P.; Collis, Rebecca J.; Cubbitt, Louisa; Grant, Craig M.; Less, Robert J.; Oakley, Richard T.; Rawson, Jeremy M.; Reed, Robert W.; Robertson, Craig M.; Crystal Growth & Design 8 (2008) 155–; doi:10.1021/cg7010056

data_4503324
_publ_section_title
;
 Polymorphism in a \p-Stacked 1,3,2-Dithiazolyl Radical:
 Pyridyl-1,3,2-Dithiazolyl
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              155
_journal_paper_doi               10.1021/cg7010056
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C5 H3 N2 S2'
_chemical_formula_weight         155.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.052(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.062(4)
_cell_length_b                   14.537(9)
_cell_length_c                   13.716(9)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.529
_cell_measurement_theta_min      5.605
_cell_volume                     1190.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9500
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0624P)^2^+1.0573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                1774
_reflns_number_total             2464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010056-file004.cif
_cod_data_source_block           rto17rt
_cod_original_cell_volume        1190.2(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4503324