<i>N</i>-(2-Chloro-5-nitrophenyl)-<i>N</i>'-(3-chloropropionyl)thiourea
Yamin, Bohari M.; Soh, Siti K. C.; Yusoff, Siti Fairus M.; Acta Crystallographica Section E 70 (2014) o34–; doi:10.1107/S1600536813032662

data_2239117
_publ_section_title
;
 <i>N</i>-(2-Chloro-5-nitrophenyl)-<i>N</i>'-(3-chloropropionyl)thiourea
;
_journal_coeditor_code           FJ2651
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o34
_journal_paper_doi               10.1107/S1600536813032662
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H9 Cl2 N3 O3 S'
_chemical_formula_moiety         'C10 H9 Cl2 N3 O3 S'
_chemical_formula_sum            'C10 H9 Cl2 N3 O3 S'
_chemical_formula_weight         322.16
_chemical_name_systematic
;
<i>N</i>-(2-Chloro-5-nitrophenyl)-<i>N</i>'-(3-chloropropionyl)thiourea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.388(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.764(6)
_cell_length_b                   5.2284(13)
_cell_length_c                   24.134(6)
_cell_measurement_temperature    298(2)
_cell_volume                     2634.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12266
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.759
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.9021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0496P)^2^+1.9444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2116
_reflns_number_total             2460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2651sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2634.6(12)
_cod_database_code               2239117
_cod_database_fobs_code          2239117
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.842
_shelx_hkl_checksum              16280
_shelx_res_checksum              34303
_shelxl_version_number           2.013