2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide including an unknown solvate
Conceição Duarte de Bittencourt, Viviane; Carratu Gervini, Vanessa; Rosa de Menezes Vicenti, Juliano; Maciel Velasques, Jecika; Jussiane Zambiazi, Priscilla; Acta Crystallographica Section E 70 (2014) o666–o667; doi:10.1107/S1600536814010782

data_2239552
_publ_section_title
;
 2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide including an
 unknown solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o666
_journal_page_last               o667
_journal_paper_doi               10.1107/S1600536814010782
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H7 I N4 O S'
_chemical_formula_moiety         'C9 H7 I N4 O S'
_chemical_formula_sum            'C9 H7 I N4 O S'
_chemical_formula_weight         346.15
_chemical_melting_point          522
_chemical_name_common
2-(5-Iodo-2-oxoindolin-3-ylidene)thiosemicarbazone
_chemical_name_systematic
;
2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.100(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.765(5)
_cell_length_b                   4.4569(5)
_cell_length_c                   19.977(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_cell_volume                     2518.4(6)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '<i>\f</i> and <i>omega</i>'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18679
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          1.152
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0208P)^2^+10.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                2577
_reflns_number_total             2892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bg2528sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239552
_cod_database_fobs_code          2239552