(<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide monohydrate
Aabaka, Sreenath Reddy; Yaaratha, Sarala; Krishna, L. Sivarama; Das, Samar K.; Ammireddy, Varada Reddy; IUCrData 1 (2016) x161514–; doi:10.1107/S2414314616015145

data_1544227
_publ_section_title
;
 (<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
 monohydrate
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161514
_journal_paper_doi               10.1107/S2414314616015145
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H16 Cl N5 S, H2 O'
_chemical_formula_moiety         'C10 H16 Cl N5 S, H2 O'
_chemical_formula_sum            'C10 H18 Cl N5 O S'
_chemical_formula_weight         291.80
_chemical_name_systematic
'(<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.402(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.494(4)
_cell_length_b                   17.665(10)
_cell_length_c                   13.508(8)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.31
_cell_volume                     1548.2(16)
_computing_cell_refinement
;
SMART (Bruker, 2004)
;
_computing_data_collection
;
SAINT (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15205
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_min         1.899
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0896P)^2^+0.1249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2347
_reflns_number_total             3151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4057sup1.cif
_cod_data_source_block           I
_cod_database_code               1544227
_cod_database_fobs_code          1544227
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              90063
_shelx_res_checksum              88052