Crystal structure of <i>N</i>,<i>N</i>'-[(ethane-1,2-diyl)bis(azanediylcarbonothioyl)]bis(benzamide)
Samb, Issa; Gaye, Nango; Sylla-Gueye, Rokhaya; Thiam, Elhadj Ibrahima; Gaye, Mohamed; Retailleau, Pascal; Acta Crystallographica Section E 75 (2019) 642–645; doi:10.1107/S205698901900495X

data_2242909
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-[(ethane-1,2-diyl)bis(azanediylcarbonothioyl)]bis(benzamide)
;
_journal_coeditor_code           VM2216
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              642
_journal_page_last               645
_journal_paper_doi               10.1107/S205698901900495X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C18 H18 N4 O2 S2'
_chemical_formula_moiety         'C18 H18 N4 O2 S2'
_chemical_formula_sum            'C18 H18 N4 O2 S2'
_chemical_formula_weight         386.48
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[(Ethane-1,2-diyl)bis(azanediylcarbonothioyl)]bis(benzamide)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.978(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2250(6)
_cell_length_b                   7.2547(5)
_cell_length_c                   11.1397(6)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2300
_cell_measurement_theta_min      4.7010
_cell_volume                     890.55(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'HPAD Dectris PILATUS3R 200M'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Rigaku MaxFlux mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.023
_diffrn_reflns_theta_min         3.726
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.1222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1942
_reflns_number_total             2328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2216sup1.cif
_cod_data_source_block           I
_cod_database_code               2242909
_cod_database_fobs_code          2242909
_shelx_hkl_checksum              901
_shelx_res_checksum              24456