Crystal structure of 1-(4-methylthiazol-2-yl)-3-propylthiourea, C8H13N3S2
Jambi, Suhair M.S.; Al-Obaid, Abdulrahman M.; Hosten, Eric C.; Betz, Richard; Bari, Ahmed; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 901–902; doi:10.1515/ncrs-2016-0001

data_8107043
_publ_section_title
;
 Crystal structure of 1-(4-methylthiazol-2-yl)-3-propylthiourea, C8H13N3S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              901
_journal_page_last               902
_journal_paper_doi               10.1515/ncrs-2016-0001
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C8 H13 N3 S2'
_chemical_formula_sum            'C8 H13 N3 S2'
_chemical_formula_weight         215.33
_chemical_name_systematic        1-(4-methylthiazol-2-yl)-3-propylthiourea
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                67.6880(10)
_cell_angle_beta                 74.0170(10)
_cell_angle_gamma                85.0080(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4803(3)
_cell_length_b                   8.4562(3)
_cell_length_c                   9.3531(3)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.44
_cell_volume                     526.07(3)
_computing_cell_refinement       'APEX2 v2011.4-1 [4]'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A [4]'
_computing_molecular_graphics    'Ortep-3 for Windows [6]'
_computing_publication_material  'PLATON [7] and MERCURY [8]'
_computing_structure_refinement  'SHELXL-2014/7 [3] and ShelXle [5]'
_computing_structure_solution    'SHELXT-2014/7 [3]'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18846
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 [4]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2399
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0001_suppl.cif
_cod_data_source_block           fa318
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107043
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              63477
_shelx_hkl_checksum              69800