1-{[(Z)-Cyclo-pentyl-idene]amino}-3-phenyl-thio-urea.
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 70 (2014) o515–; doi:10.1107/S1600536814007028

data_2311230
_publ_section_title
;
 1-{[(Z)-Cyclo-pentyl-idene]amino}-3-phenyl-thio-urea.
;
_journal_coeditor_code           SJ5395
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o515
_journal_paper_doi               10.1107/S1600536814007028
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H15 N3 S'
_chemical_formula_moiety         'C12 H15 N3 S'
_chemical_formula_sum            'C12 H15 N3 S'
_chemical_formula_weight         233.33
_chemical_name_systematic
;
1-{[(<i>Z</i>)-Cyclopentylidene]amino}-3-phenylthiourea
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.0220(9)
_cell_angle_beta                 105.4530(9)
_cell_angle_gamma                104.7070(8)
_cell_formula_units_Z            2
_cell_length_a                   7.3997(2)
_cell_length_b                   7.57900(10)
_cell_length_c                   11.4657(2)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0159
_cell_measurement_theta_min      4.0340
_cell_volume                     594.45(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2013) and <i>CELL_NOW</i> (Sheldrick, 2008<i>a</i>)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    '<i>SHELXS2013</i> (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_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  0.0261
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11363
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         70.010
_diffrn_reflns_theta_min         4.034
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         11360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.1956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                9454
_reflns_number_total             11360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5395sup1.cif
_cod_data_source_block           I
_cod_database_code               2311230
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.917
_shelx_hkl_checksum              50465
_shelx_res_checksum              90981
_shelxl_version_number           .2013