Crystal structures of 2-(benzene-carbo-thio-yloxy)ethyl benzene-carbo-thio-ate and 2-(benzene-carbo-thio-yloxy)ethyl benzoate.
Tanaka, Syuto; Masu, Hyuma; Sasanuma, Yuji; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1430–1433; doi:10.1107/S2056989017012701

data_2311416
_publ_section_title
;
 Crystal structures of 2-(benzene-carbo-thio-yloxy)ethyl
 benzene-carbo-thio-ate and 2-(benzene-carbo-thio-yloxy)ethyl benzoate.
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1430
_journal_page_last               1433
_journal_paper_doi               10.1107/S2056989017012701
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H14 O2 S2'
_chemical_formula_moiety         'C16 H14 O2 S2'
_chemical_formula_sum            'C16 H14 O2 S2'
_chemical_formula_weight         302.39
_chemical_name_common            EBTB
_chemical_name_systematic
;
2-(Benzenecarbothioyloxy)ethyl benzenecarbothioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 113.475(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.829(5)
_cell_length_b                   11.680(7)
_cell_length_c                   7.727(5)
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5942
_cell_measurement_theta_min      2.5309
_cell_volume                     730.9(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
<i>XSHEL</i> (Bruker, 2012)
;
_computing_publication_material
;
<i>XCIF</i> (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4017
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         2.515
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0425P)^2^+0.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1487
_reflns_number_total             1617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5479sup1.cif
_cod_data_source_block           model_D
_cod_database_code               2311416
_shelx_hkl_checksum              22949
_shelx_res_checksum              32934