Crystal Structure of (<i>Z</i>)-1-[4-(Trifluoromethyl)benzylidene]thiosemicarbazide
OSMAN, Uwaisulqarni M.; FARIZAL, Azieda Syafika N.; ARSHAD, Suhana; KADIR, Maisara Abdul; X-ray Structure Analysis Online 33 (2017) 3–; doi:10.2116/xraystruct.33.3

data_1551586
_publ_section_title
;
 Crystal Structure of
 (&lt;i&gt;Z&lt;/i&gt;)-1-[4-(Trifluoromethyl)benzylidene]thiosemicarbazide
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_paper_doi               10.2116/xraystruct.33.3
_journal_volume                  33
_journal_year                    2017
_chemical_formula_moiety         'C9 H8 F3 N3 S'
_chemical_formula_sum            'C9 H8 F3 N3 S'
_chemical_formula_weight         247.24
_chemical_name_common
1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide
_chemical_name_systematic
1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.814(2)
_cell_angle_beta                 91.720(2)
_cell_angle_gamma                101.036(2)
_cell_formula_units_Z            4
_cell_length_a                   7.0109(8)
_cell_length_b                   11.7862(13)
_cell_length_c                   14.9095(16)
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.83
_cell_volume                     1115.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART APEXII Duo CCD area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         1.480
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   0.8636
_exptl_transmission_factor_min   0.8098
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0603P)^2^+0.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3096
_reflns_number_total             5104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            33_3_1.txt
_cod_data_source_block           mo_4tfm_0m
_cod_database_code               1551586
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              46327
_shelx_hkl_checksum              37877