Naphthalene-1,2,3-Dithiazolyl and Its Selenium-Containing Variants
Richard T. Oakley; Robert W. Reed; Craig M. Robertson; John F. Richardson; Inorganic Chemistry 44 (2005) 1837–1845; doi:10.1021/ic048534e

data_4300865
_publ_section_title
;
Naphthalene-1,2,3-Dithiazolyl and Its Selenium-Containing Variants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1837
_journal_page_last               1845
_journal_paper_doi               10.1021/ic048534e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C10 H6 N S2'
_chemical_formula_weight         204.28
_chemical_name_common            1,2-NDTA
_chemical_name_systematic
;
3H-naphtho[1,2-d][1,2,3]dithiazolyl
;
_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   refall
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.286(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.841(7)
_cell_length_b                   8.702(3)
_cell_length_c                   11.669(4)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.35
_cell_volume                     1755.6(11)
_computing_cell_refinement       SAINT(Bruker)
_computing_data_collection       SMART(Bruker)
_computing_data_reduction        SAINT(Bruker)
_computing_molecular_graphics    'ORTEP3, v1.05, L.J.Farrugia, UnivGlasgow'
_computing_publication_material  'SHELXL-97 (Sheldric, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15586
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (George Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    difmap
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2160
_reflns_number_total             4040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048534esi20041220_010846_2.cif
_cod_data_source_block           craigr1
_cod_database_code               4300865