2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
Gasque, Laura; Zermeño, Edgar; Bernès, Sylvain; IUCrData 4 (2019) x190441–; doi:10.1107/S2414314619004413

data_1550845
_publ_section_title
;
 2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
;
_journal_coeditor_code           TK4057
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x190441
_journal_paper_doi               10.1107/S2414314619004413
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C20 H34 N6 S2'
_chemical_formula_moiety         'C20 H34 N6 S2'
_chemical_formula_sum            'C20 H34 N6 S2'
_chemical_formula_weight         422.65
_chemical_name_systematic
2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8114(6)
_cell_length_b                   16.8114(6)
_cell_length_c                   17.8288(6)
_cell_measurement_reflns_used    29151
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.25
_cell_volume                     5038.8(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50278
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         21.489
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.500
_diffrn_source_power             0.0325
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0946P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                2296
_reflns_number_total             2943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4057sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5038.8(4)
_cod_database_code               1550845
_cod_database_fobs_code          1550845
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              6727
_shelx_res_checksum              66529