4,5-Dichloro-3<i>H</i>-1,2-dithiol-3-one
Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; Taoufik, Mostafa; IUCrData 1 (2016) x161820–; doi:10.1107/S2414314616018204

data_1544627
_publ_section_title
;
 4,5-Dichloro-3<i>H</i>-1,2-dithiol-3-one
;
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161820
_journal_paper_doi               10.1107/S2414314616018204
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C3 Cl2 O1 S2'
_chemical_formula_sum            'C3 Cl2 O S2'
_chemical_formula_weight         187.07
_chemical_name_systematic
;
4,5-Dichloro-3<i>H</i>-1,2-dithiol-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.62(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.678(2)
_cell_length_b                   7.9332(14)
_cell_length_c                   8.7340(18)
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.4070
_cell_measurement_theta_min      3.5080
_cell_volume                     594.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2973
_diffrn_reflns_theta_full        26.592
_diffrn_reflns_theta_max         28.678
_diffrn_reflns_theta_min         3.487
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       17(4)
_refine_ls_extinction_method     'Larson, Equation 22'
_refine_ls_goodness_of_fit_ref   0.9920
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0004321
_refine_ls_shift/su_mean         0.0000351
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
[weight] = 1/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are Chebychev coefficients and x= Fcalc/Fmax;
w = [weight]*[1-(deltaF/6*sigmaF)^2^]^2^
A~i~ coefficient are:
0.248E+04 0.417E+04 0.267E+04 0.120E+04 299.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0938
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                1228
_reflns_number_total             1377
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bh4018sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C3 Cl2 O1 S2'
_cod_database_code               1544627
_cod_database_fobs_code          1544627