Crystal structure of (<i>Z</i>)-2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
Bittencourt, Viviane C. D.; Almeida, Vitor Y. G.; Back, Davi F.; Gervini, Vanessa C.; de Oliveira, Adriano Bof; Acta Crystallographica Section E 71 (2015) o383–o384; doi:10.1107/S2056989015008609

data_2240685
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o383
_journal_page_last               o384
_journal_paper_doi               10.1107/S2056989015008609
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H7 F N4 O1 S1'
_chemical_formula_moiety         'C9 H7 F N4 O1 S1'
_chemical_formula_sum            'C9 H7 F N4 O S'
_chemical_formula_weight         238.25
_chemical_name_common            5-Fluoroisatin-thiosemicarbazone
_chemical_name_systematic
;
(<i>Z</i>)-2-(5-Fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.921(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.71510(10)
_cell_length_b                   15.4517(4)
_cell_length_c                   13.9645(4)
_cell_measurement_reflns_used    1744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.348
_cell_measurement_theta_min      2.636
_cell_volume                     1015.02(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       '0.5 \% \w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12531
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                1390
_reflns_number_total             2239
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2136sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H7 F N4 O1 S1'
_cod_database_code               2240685
_cod_database_fobs_code          2240685