1-(4-Nitrobenzoyl)thiosemicarbazide monohydrate: a three-dimensional hydrogen-bonded framework structure
Adriana Lages; Núbia Boechat; W. Bruce Kover; Solange M. S. V. Wardell; Janet M. S. Skakle; Acta Crystallographica Section E 62 (2006) o2563–o2565; doi:10.1107/S1600536806019301

data_2209262
_publ_section_title
;
 1-(4-Nitrobenzoyl)thiosemicarbazide monohydrate: a three-dimensional
 hydrogen-bonded framework structure
;
_journal_coeditor_code           LH2086
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2563
_journal_page_last               o2565
_journal_paper_doi               10.1107/S1600536806019301
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H8 N4 O3 S, H2 O'
_chemical_formula_moiety         'C8 H8 N4 O3 S, H2 O'
_chemical_formula_sum            'C8 H10 N4 O4 S'
_chemical_formula_weight         258.26
_chemical_name_systematic
;
1-(4-Nitrobenzoyl)thiosemicarbazide monohydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.9684(16)
_cell_angle_beta                 85.112(2)
_cell_angle_gamma                88.903(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0621(2)
_cell_length_b                   7.3991(3)
_cell_length_c                   12.2661(5)
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     531.83(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Bruker--Nonius KappaCCD
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Bruker--Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8670
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.92813
_exptl_absorpt_correction_T_min  0.68772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0474P)^2^+0.2095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2178
_reflns_number_total             2425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2086.cif
_cod_data_source_block           I
_cod_database_code               2209262
_cod_database_fobs_code          2209262