Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-(5-bromo-2-hydroxybenzylidene)hydrazinecarbothioamide dimethyl sulfoxide monosolvate
Sivajeyanthi, Palaniyappan; Jeevaraj, Muthaiah; Edison, Bellarmin; Balasubramani, Kasthuri; Acta Crystallographica Section E 74 (2018) 119–123; doi:10.1107/S2056989018000233

data_2242305
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-2-(5-bromo-2-hydroxybenzylidene)hydrazinecarbothioamide
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           SU5414
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              119
_journal_page_last               123
_journal_paper_doi               10.1107/S2056989018000233
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H8 Br N3 O S, C2 H6 O S'
_chemical_formula_moiety         'C8 H8 Br N3 O S, C2 H6 O S'
_chemical_formula_sum            'C10 H14 Br N3 O2 S2'
_chemical_formula_weight         352.26
_chemical_name_systematic
;
(<i>E</i>)-2-(5-Bromo-2-hydroxybenzylidene)hydrazinecarbothioamide
dimethyl sulfoxide monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2017/1
_cell_angle_alpha                78.772(3)
_cell_angle_beta                 86.872(3)
_cell_angle_gamma                87.376(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5411(4)
_cell_length_b                   7.3889(6)
_cell_length_c                   15.0662(12)
_cell_measurement_reflns_used    2934
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.939
_cell_measurement_theta_min      5.519
_cell_volume                     712.71(9)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2017/1</i> (Sheldrick, 2015), PLATON (Spek 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6030
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_min         3.353
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.5693
_exptl_absorpt_correction_T_min  0.4494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0298
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2661
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5414sup1.cif
_cod_data_source_block           I
_cod_database_code               2242305
_cod_database_fobs_code          2242305
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.569
_shelx_hkl_checksum              26689
_shelx_res_checksum              33780