1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-pyridyl)thiourea
Yue, Huadong; Wang, Yifeng; Xia, Aibao; Luo, Shuping; Xu, Danqian; Acta Crystallographica Section E 64 (2008) o858–; doi:10.1107/S1600536808009768

data_2218293
_publ_section_title
;
 1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-pyridyl)thiourea
;
_journal_coeditor_code           ZL2103
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o858
_journal_paper_doi               10.1107/S1600536808009768
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H9 F6 N3 S'
_chemical_formula_moiety         'C14 H9 F6 N3 S'
_chemical_formula_sum            'C14 H9 F6 N3 S'
_chemical_formula_weight         365.30
_chemical_name_systematic
;
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-pyridyl)thiourea
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0907(17)
_cell_length_b                   7.7491(9)
_cell_length_c                   26.709(3)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.998
_cell_measurement_theta_min      5.390
_cell_volume                     3123.3(6)
_computing_cell_refinement       'SMART [SAINT-Plus?] (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17235
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.075P)^2^+0.3374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2585
_reflns_number_total             3406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2103.cif
_cod_data_source_block           I
_cod_database_code               2218293
_cod_database_fobs_code          2218293