<i>N</i>-(3,4-Dichlorophenyl)thiourea
Shi, Hai-Bo; Hu, Wei-Xiao; Lin, Yan-Fang; Acta Crystallographica Section E 65 (2009) o2401–; doi:10.1107/S1600536809035569

data_2223275
_publ_section_title
;
 <i>N</i>-(3,4-Dichlorophenyl)thiourea
;
_journal_coeditor_code           BG2297
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2401
_journal_paper_doi               10.1107/S1600536809035569
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H6 Cl2 N2 S'
_chemical_formula_moiety         'C7 H6 Cl2 N2 S'
_chemical_formula_sum            'C7 H6 Cl2 N2 S'
_chemical_formula_weight         221.10
_chemical_name_systematic
;
<i>N</i>-(3,4-Dichlorophenyl)thiourea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.042(4)
_cell_angle_beta                 94.468(4)
_cell_angle_gamma                94.778(4)
_cell_formula_units_Z            2
_cell_length_a                   5.8168(19)
_cell_length_b                   8.489(3)
_cell_length_c                   9.771(3)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.010
_cell_measurement_theta_min      2.525
_cell_volume                     457.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1882
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.763
_refine_ls_extinction_coef       0.13(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                1410
_reflns_number_total             1562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2297.cif
_cod_data_source_block           I
_cod_database_code               2223275
_cod_database_fobs_code          2223275