Thiooxalic Acid 2-Amide-1-hydrazide-2-hydrazone
Heinemann, F. W.; Hartung, H.; Dehne, H.; Scheunemann, A.; Acta Crystallographica Section C 51 (1995) 442–445; doi:10.1107/S0108270194005494

data_2003267
_publ_section_title
;
 Thiooxalic Acid 2-Amide-1-hydrazide-2-hydrazone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              442
_journal_page_last               445
_journal_paper_doi               10.1107/S0108270194005494
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallized from water'
_chemical_formula_moiety         'C2 H7 N5 S1'
_chemical_formula_sum            'C2 H7 N5 S'
_chemical_formula_weight         133.19
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.411(2)
_cell_length_b                   7.094(1)
_cell_length_c                   19.349(4)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      10.0
_cell_volume                     1154.5(4)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2792
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        +-5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.180
_refine_ls_extinction_coef       \c=0.021(2)
_refine_ls_extinction_method
; empirical, F~corr~ = kF~c~(1 +
0.001\cF~c~^2^\l^3^/sin(2\q)]^-1/4^
;
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1017
_refine_ls_R_factor_obs          0.0333
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0431P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0804
_reflns_number_observed          701
_reflns_number_total             1017
_reflns_observed_criterion       F~o~^2^>2\s(F~o~^2^)
_cod_data_source_file            ka1069.cif
_cod_data_source_block           ka1069_structure_1_of_1
_cod_original_formula_sum        'C2 H7 N5 S1'
_cod_database_code               2003267