A second polymorph of 3<i>H</i>-1,2-benzodithiole-3-thione
Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; Taoufik, Mostafa; IUCrData 1 (2016) x161799–; doi:10.1107/S2414314616017995

data_1544628
_publ_section_title
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 A second polymorph of 3<i>H</i>-1,2-benzodithiole-3-thione
;
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161799
_journal_paper_doi               10.1107/S2414314616017995
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C7 H4 S3'
_chemical_formula_moiety         'C7 H4 S3'
_chemical_formula_sum            'C7 H4 S3'
_chemical_formula_weight         184.31
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.237(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0062(9)
_cell_length_b                   10.739(2)
_cell_length_c                   17.178(3)
_cell_measurement_reflns_used    1997
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6850
_cell_measurement_theta_min      4.0380
_cell_volume                     736.0(3)
_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
;
CAMERON (Watkin <i>et al.</i>,  1996)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD 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  0.053
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6569
_diffrn_reflns_theta_full        26.631
_diffrn_reflns_theta_max         29.546
_diffrn_reflns_theta_min         3.045
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0002003
_refine_ls_shift/su_mean         0.0000225
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
950. 0.135E+04 758. 229.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1482
_reflns_number_total             1832
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ff4011sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1544628
_cod_database_fobs_code          1544628