<i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea hemihydrate
Singh, Durga Prasad; Pratap, Seema; Yildirim, Sema Öztürk; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o3295–; doi:10.1107/S160053681204500X

data_2237099
_publ_section_title
;
 <i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea
 hemihydrate
;
_journal_coeditor_code           ZS2240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3295
_journal_paper_doi               10.1107/S160053681204500X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H7 N3 O S3, 0.5H2 O'
_chemical_formula_moiety         'C9 H7 N3 O S3, 0.5(H2 O)'
_chemical_formula_sum            'C9 H8 N3 O1.5 S3'
_chemical_formula_weight         278.37
_chemical_name_systematic
;
<i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea
hemihydrate
;
_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                93.559(4)
_cell_angle_beta                 99.813(4)
_cell_angle_gamma                107.789(5)
_cell_formula_units_Z            4
_cell_length_a                   7.4489(4)
_cell_length_b                   11.1060(6)
_cell_length_c                   14.7935(7)
_cell_measurement_reflns_used    3735
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5834
_cell_measurement_theta_min      3.0517
_cell_volume                     1139.74(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Ruby, Gemini CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7828
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.77
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    5.861
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.1264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3906
_reflns_number_total             4566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2240.cif
_cod_data_source_block           I
_cod_database_code               2237099
_cod_database_fobs_code          2237099