Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study
Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.; Acta Crystallographica Section B 62 (2006) 118–127; doi:10.1107/S0108768105033689

data_2100380
_publ_section_title
;
 Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an
 electron density study
;
_journal_coeditor_code           LC5030
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              118
_journal_page_last               127
_journal_paper_doi               10.1107/S0108768105033689
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C2 H5 N3 O S'
_chemical_formula_sum            'C2 H5 N3 O S'
_chemical_formula_weight         119.15
_chemical_name_common            1-formyl-3-thiosemicarbazide
_chemical_name_systematic
;
1-formyl-3-thiosemicarbazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2339(5)
_cell_length_b                   7.3703(5)
_cell_length_c                   9.4771(7)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.76
_cell_volume                     499.83(6)
_computing_cell_refinement       'Bruker SMART for WNT/2000 v5.629'
_computing_data_collection       'Bruker SMART for WNT/2000 v5.629'
_computing_data_reduction        'Bruker SAINT Version 6.45,1997-2003'
_computing_molecular_graphics    'Bruker SHELXTL Version 6.14,2000-2003'
_computing_publication_material  'Bruker SHELXTL Version 6.14,2000-2003'
_computing_structure_refinement  'Bruker SHELXTL Version 6.14,2000-2003'
_computing_structure_solution    'Bruker SHELXTL Version 6.14,2000-2003'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6106
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.8681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0381P)^2^+0.2485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                953
_reflns_number_total             982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5030.cif
_cod_data_source_block           100K
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               2100380