1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile monosolvate
Pederzolli, Fernanda Rosi Soares; Bresolin, Leandro; Carratu, Vanessa Santana; Locatelli, Aline; de Oliveira, Adriano Bof; Acta Crystallographica Section E 67 (2011) o1804–; doi:10.1107/S1600536811023786

data_2230807
_publ_section_title
;
 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile
 monosolvate
;
_journal_coeditor_code           NC2233
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1804
_journal_paper_doi               10.1107/S1600536811023786
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H7 Br N4 O S, C2 H3 N'
_chemical_formula_moiety         'C9 H7 Br N4 O S, C2 H3 N'
_chemical_formula_sum            'C11 H10 Br N5 O S'
_chemical_formula_weight         340.21
_chemical_melting_point          544.15
_chemical_name_common            5-Bromoisatin-3-thiosemicarbazone
_chemical_name_systematic
;
1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide
acetonitrile monosolvate
;
_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                 129.258(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.017(4)
_cell_length_b                   13.352(2)
_cell_length_c                   13.190(5)
_cell_measurement_reflns_used    3718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.63
_cell_volume                     2729.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker CCD X8 APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10884
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0396P)^2^+12.0809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2754
_reflns_number_total             3377
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2233.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230807
_cod_database_fobs_code          2230807