Dithiadiazolyl Radicals—Structures and Charge Densities of Their Crystals and Co-Crystal
Domagała, Sławomir; Kosc, Krzysztof; Robinson, Sean W.; Haynes, Delia A.; Woźniak, Krzysztof; Crystal Growth & Design 14 (2014) 4834–; doi:10.1021/cg501013x

data_4511771
_publ_section_title
;
 Dithiadiazolyl Radicals---Structures and Charge Densities of Their
 Crystals and Co-Crystal
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4834
_journal_paper_doi               10.1021/cg501013x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C7 H5 N2 S2'
_chemical_formula_sum            'C7 H5 N2 S2'
_chemical_formula_weight         181.25
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   5.6515(2)
_cell_length_b                   15.9119(4)
_cell_length_c                   32.7063(9)
_cell_measurement_temperature    90
_cell_volume                     2941.15(15)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.01150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            304708
_diffrn_reflns_theta_full        48.88
_diffrn_reflns_theta_max         48.88
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'TXS rotating anode'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.044
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0099(93)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.662
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         28123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0134
_refine_ls_wR_factor_ref         0.0134
_reflns_number_gt                28123
_reflns_number_total             28123
_reflns_threshold_expression     >3.0sigma(I)
_iucr_refine_instructions_details ' '
_cod_data_source_file            cg501013x_si_002.cif
_cod_data_source_block           H-radical
_cod_depositor_comments
'Adding full bibliography for 4511771--4511773.cif.'
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4511771