5-Hydroxy-2-nitrobenzaldehyde thiosemicarbazone (HNBATSC)
Reddy, M. Sivasankar; Sarala, Y.; Jagadeesh, M.; Das, Samar K.; Ammireddy, Varada Reddy; Acta Crystallographica Section E 70 (2014) o846–; doi:10.1107/S1600536814015098

data_2239737
_publ_section_title
;
 5-Hydroxy-2-nitrobenzaldehyde thiosemicarbazone (HNBATSC)
;
_journal_coeditor_code           DS2241
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o846
_journal_paper_doi               10.1107/S1600536814015098
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H8 N4 O3 S'
_chemical_formula_moiety         'C8 H8 N4 O3 S'
_chemical_formula_sum            'C8 H8 N4 O3 S'
_chemical_formula_weight         240.24
_chemical_melting_point          538
_chemical_name_systematic
;
5-Hydroxy-2-nitrobenzaldehyde thiosemicarbazone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.142(16)
_cell_angle_beta                 94.325(15)
_cell_angle_gamma                95.212(15)
_cell_formula_units_Z            4
_cell_length_a                   7.1328(13)
_cell_length_b                   8.0738(15)
_cell_length_c                   17.868(3)
_cell_measurement_reflns_used    858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.9780
_cell_measurement_theta_min      2.880
_cell_volume                     997.1(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.1270
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7083
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3904
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                1973
_reflns_number_total             4063
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2241sup1.cif
_cod_data_source_block           I
_cod_database_code               2239737
_cod_database_fobs_code          2239737