Preparation and crystal structures of the isomeric series 4-tolyl-1,2,3,5-dithiadiazolyl, (o-MeC6H4CNSSN)2, (m-MeC6H4CNSSN)2 and (p-MeC6H4CNSSN)2
Beldjoudi, Yassine; Haynes, Delia A.; Hayward, John J.; Manning, Wallace J.; Pratt, Douglas R.; Rawson, Jeremy M.; CrystEngComm 15 (2013) 1107–; doi:10.1039/c2ce26431e

data_7209016
_publ_section_title
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 Preparation and crystal structures of the isomeric series
 4-tolyl-1,2,3,5-dithiadiazolyl, (o-MeC6H4CNSSN)2, (m-MeC6H4CNSSN)2 and
 (p-MeC6H4CNSSN)2
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_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1107
_journal_paper_doi               10.1039/c2ce26431e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H7 N2 S2'
_chemical_formula_weight         195.28
_chemical_name_common            4-o-tolyl-1,2,3,5-dithiadiazolyl
_chemical_name_systematic
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?
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_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                 92.445(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   7.8589(16)
_cell_length_b                   14.917(3)
_cell_length_c                   55.362(11)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.209
_cell_volume                     6484(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f & \w 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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.1603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            41346
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         15526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                7694
_reflns_number_total             15526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26431e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7209016