(<i>Z</i>)-2-(5-Fluoro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide
Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; IUCrData 1 (2016) x160659–; doi:10.1107/S2414314616006593

data_1543230
_publ_section_title
;
 (<i>Z</i>)-2-(5-Fluoro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide
;
_journal_coeditor_code           IS4006
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160659
_journal_paper_doi               10.1107/S2414314616006593
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H9 F N4 O S'
_chemical_formula_moiety         'C10 H9 F N4 O S'
_chemical_formula_sum            'C10 H9 F N4 O S'
_chemical_formula_weight         252.27
_chemical_name_systematic
(<i>Z</i>)-2-(5-Fluoro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.70580(10)
_cell_length_b                   10.6201(2)
_cell_length_c                   18.8688(4)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      3.73
_cell_volume                     1143.38(4)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16340
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.612
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.7822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.192
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1583 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.031(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.2071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                3953
_reflns_number_total             4144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4006sup1.cif
_cod_data_source_block           I
_cod_database_code               1543230
_cod_database_fobs_code          1543230
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              40709
_shelx_res_checksum              25543