2-[1-(1,3-Dioxo-1,3-dihydro-2<i>H</i>-inden-2-ylidene)ethyl]hydrazinecarbothioamide
Omar Ali, Nur Halilatul Sadiqin; Sheikh Abdul Hamid, Malai Haniti; Mirza, Aminul Huq; Usman, Anwar; IUCrData 4 (2019) x191501–; doi:10.1107/S2414314619015013

data_1552865
_publ_section_title
;
 2-[1-(1,3-Dioxo-1,3-dihydro-2<i>H</i>-inden-2-ylidene)ethyl]hydrazinecarbothioamide
;
_journal_coeditor_code           IS5524
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191501
_journal_paper_doi               10.1107/S2414314619015013
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C12 H11 N3 O2 S'
_chemical_formula_moiety         'C12 H11 N3 O2 S'
_chemical_formula_sum            'C12 H11 N3 O2 S'
_chemical_formula_weight         261.30
_chemical_name_systematic
2-[1-(1,3-Dioxo-1,3-dihydro-2<i>H</i>-inden-2-ylidene)ethyl]hydrazinecarbothioamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0751(6)
_cell_length_b                   7.6891(4)
_cell_length_c                   20.7891(9)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      29.571
_cell_measurement_theta_min      2.380
_cell_volume                     2409.75(19)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18247
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.756
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.996
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.3104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                2712
_reflns_number_total             3382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5524sup1.cif
_cod_data_source_block           I
_cod_database_code               1552865
_cod_database_fobs_code          1552865
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              10921
_shelx_res_checksum              80180