2-(5-Chloro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
Bittencourt, Viviane Conceição Duarte de; de Vicenti, Juliano Rosa; Velasques, Jecika Maciel; Zambiazi, Priscilla Jussiane; Gervini, Vanessa Carratu; Acta Crystallographica Section E 70 (2014) o64–o65; doi:10.1107/S1600536813033369

data_2239163
_publ_section_title
;
 2-(5-Chloro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o64
_journal_page_last               o65
_journal_paper_doi               10.1107/S1600536813033369
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H7 Cl N4 O S'
_chemical_formula_moiety         'C9 H7 Cl N4 O S'
_chemical_formula_sum            'C9 H7 Cl N4 O S'
_chemical_formula_weight         254.70
_chemical_name_common
;
1-(5-Chloro-2-oxoindolin-3-ylidene)thiosemicarbazone
;
_chemical_name_systematic
;
2-(5-Chloro-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                 96.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.260(5)
_cell_length_b                   15.396(10)
_cell_length_c                   13.215(9)
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.04
_cell_volume                     1063.2(14)
_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      173
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6939
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          1.27
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+1.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                2374
_reflns_number_total             2540
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2119sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1063.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239163
_cod_database_fobs_code          2239163