Spectroscopic characterization of C-4 substituted 3,5 dichloro-4H-1,2,6-thiadiazines
Theodorou, Eleni; Ioannidou, Heraklidia A.; Ioannou, Theodosia A.; Kalogirou, Andreas S.; Constantinides, Christos P.; Manoli, Maria; Koutentis, Panayiotis Andreas; Hayes, Sophia Charalambous; RSC Adv.  (2015) –; doi:10.1039/C4RA16144K

data_7219454
_publ_section_title
;
 Spectroscopic characterization of C-4 substituted 3,5
 dichloro-4H-1,2,6-thiadiazines
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16144K
_journal_year                    2015
_chemical_formula_moiety         'C4 H2 Cl2 N2 S'
_chemical_formula_sum            'C4 H2 Cl2 N2 S'
_chemical_formula_weight         181.04
_chemical_name_systematic
'3,5-Dichloro-4-methylene-4H-1,2,6-thiadiazine '
_chemical_properties_physical    'Heat-sensitive, Light-sensitive'
_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
_audit_update_record
;
2014-12-08 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.086(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8127(5)
_cell_length_b                   17.606(2)
_cell_length_c                   9.6396(14)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      66.9589
_cell_measurement_theta_min      4.6417
_cell_volume                     638.95(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2048
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    11.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                957
_reflns_number_total             1129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16144k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        638.96(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7219454