4-(3-Fluorophenyl)-1-(propan-2-ylidene)thiosemicarbazone
Miroslaw, Barbara; Szulczyk, Daniel; Koziol, Anna E.; Struga, Marta; Acta Crystallographica Section E 67 (2011) o3010–; doi:10.1107/S1600536811042504

data_2232245
_publ_section_title
;
 4-(3-Fluorophenyl)-1-(propan-2-ylidene)thiosemicarbazone
;
_journal_coeditor_code           FY2024
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3010
_journal_paper_doi               10.1107/S1600536811042504
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C10 H12 F N3 S'
_chemical_formula_sum            'C10 H12 F N3 S'
_chemical_formula_weight         225.29
_chemical_name_common
;
4-(3-fluorophenyl)-1-(propan-2-ylidene)thiosemicarbazone
;
_chemical_name_systematic
;
<i>N</i>-(3-fluorophenyl)-2-(propan-2-ylidene)hydrazinecarbothioamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.038(2)
_cell_length_b                   10.515(2)
_cell_length_c                   11.869(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     1111.6(4)
_computing_cell_refinement       'KM-4 Software (Kuma Diffraction, 1991)'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1991)'
_computing_data_reduction        'KM-4 Software (Kuma Diffraction, 1991)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999), Mercury (Macrae <i>et al.</i>,
2006) and ORTEP-3
for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3800
_diffrn_reflns_theta_full        67.65
_diffrn_reflns_theta_max         67.65
_diffrn_reflns_theta_min         4.97
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.4852
_exptl_absorpt_correction_T_min  0.4351
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(Dwiggins, 1975)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                1252
_reflns_number_total             1942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232245
_cod_database_fobs_code          2232245