<i>N</i>'-(3,5-Dinitrobenzoyl)-<i>N</i>,<i>N</i>-diethylthiourea
Emen, Fatih Mehmet; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan; Acta Crystallographica Section E 62 (2006) o3814–o3815; doi:10.1107/S1600536806031163

data_2210115
_publ_section_title
;
 <i>N</i>'-(3,5-Dinitrobenzoyl)-<i>N</i>,<i>N</i>-diethylthiourea
;
_journal_coeditor_code           BT2162
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3814
_journal_page_last               o3815
_journal_paper_doi               10.1107/S1600536806031163
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H14 N4 O5 S'
_chemical_formula_moiety         'C12 H14 N4 O5 S'
_chemical_formula_sum            'C12 H14 N4 O5 S'
_chemical_formula_weight         326.33
_chemical_name_systematic
;
N'-(3,5-Dinitrobenzoyl)-N,N-diethylthiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.410(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6702(13)
_cell_length_b                   20.626(4)
_cell_length_c                   9.2393(16)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.44
_cell_volume                     1442.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11284
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  420
_diffrn_standards_number         3045
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2777
_reflns_number_total             3488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210115
_cod_database_fobs_code          2210115