1-((<i>E</i>)-{2-[4-(2-{(1<i>E</i>)-[(carbamothioylamino)imino]methyl}phenoxy)butoxy]benzylidene}amino)thiourea dimethyl sulfoxide disolvate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdel-Raheem, Eman M. M.; Albayati, Mustafa R.; IUCrData 1 (2016) x160946–; doi:10.1107/S2414314616009469

data_1543476
_publ_section_title
;
 1-((<i>E</i>)-{2-[4-(2-{(1<i>E</i>)-[(carbamothioylamino)imino]methyl}phenoxy)butoxy]benzylidene}amino)thiourea
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           HG4009
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160946
_journal_paper_doi               10.1107/S2414314616009469
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C20 H24 N6 O2 S2, 2C2 H6 O S'
_chemical_formula_moiety         'C20 H24 N6 O2 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H36 N6 O4 S4'
_chemical_formula_weight         600.83
_chemical_name_systematic
;1-((<i>E</i>)-{2-[4-(2-{(1<i>E</i>)-[(Carbamothioylamino)imino]methyl}phenoxy)butoxy]benzylidene}amino)thiourea
dimethyl sulfoxide disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.9840(10)
_cell_angle_beta                 98.1630(10)
_cell_angle_gamma                96.9090(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2571(2)
_cell_length_b                   9.7909(2)
_cell_length_c                   12.0060(2)
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.1432
_cell_measurement_theta_min      4.0880
_cell_volume                     762.80(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8374
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.138
_diffrn_reflns_theta_min         4.976
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.678
_refine_ls_extinction_coef       0.0061(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.7660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                2679
_reflns_number_total             2932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4009sup1.cif
_cod_data_source_block           I
_cod_database_code               1543476
_cod_database_fobs_code          1543476
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.758
_shelx_hkl_checksum              12584
_shelx_res_checksum              77641