Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate
Kafuta, Kevin; Golz, Christopher; Alcarazo, Manuel; Acta Crystallographica Section E 76 (2020) 1126–1130; doi:10.1107/S2056989020008105

data_2243449
_publ_section_title
;
 Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate
;
_journal_coeditor_code           HB7924
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1126
_journal_page_last               1130
_journal_paper_doi               10.1107/S2056989020008105
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C15 H8 N2 S5'
_chemical_formula_moiety         'C15 H8 N2 S5'
_chemical_formula_sum            'C15 H8 N2 S5'
_chemical_formula_weight         376.53
_chemical_melting_point          420
_chemical_name_systematic
;
Bis(1,3-benzothiazol-2-yl) trithiocarbonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   11.434(3)
_cell_length_c                   33.366(11)
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_cell_measurement_temperature    298.65
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.44
_cell_volume                     1505.3(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.65
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Dual Source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0324
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            17286
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.768
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.3357
_exptl_absorpt_correction_T_min  0.2475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.019
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_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+2.5718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                1708
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7924sup1.cif
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_cod_original_cell_volume        1505.4(9)
_cod_database_code               2243449
_cod_database_fobs_code          2243449
_shelx_estimated_absorpt_t_min   0.838
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