Spin Transitions in a Dithiazolyl Radical: Preparation, Crystal Structures, and Magnetic Properties of 3-Cyanobenzo-1,3,2-dithiazolyl, C7H3S2N2•
Alberola, Antonio; Collis, Rebecca J.; Humphrey, Simon M.; Less, Robert J.; Rawson, Jeremy M.; Inorganic Chemistry 45 (2006) 1903–1905; doi:10.1021/ic051935p

data_4331967
_publ_section_title
;
 Spin Transitions in a Dithiazolyl Radical:&#x00A0; Preparation, Crystal
 Structures, and Magnetic Properties of 3-Cyanobenzo-1,3,2-dithiazolyl,
 C7H3S2N2&#x2022;
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1903
_journal_page_last               1905
_journal_paper_doi               10.1021/ic051935p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C7 H3 N2 S2'
_chemical_formula_sum            'C7 H3 N2 S2'
_chemical_formula_weight         179.23
_chemical_name_systematic
; 
 ? 
;
_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                 94.135(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.6651(4)
_cell_length_b                   14.3329(13)
_cell_length_c                   14.0592(18)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      1.02
_cell_volume                     736.63(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3605
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0274P)^2^+1.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                696
_reflns_number_total             946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051935psup1.cif
_cod_data_source_block           jr0512
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331967