3-(2-Hydroxyphenyl)-1-{(<i>E</i>)-[1-(pyrazin-2-yl)ethylidene]amino}thiourea monohydrate
Normaya, Erna; Farina, Yang; Halim, Siti Nadiah Abd; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o943–o944; doi:10.1107/S1600536811010038

data_2229689
_publ_section_title
;
 3-(2-Hydroxyphenyl)-1-{(<i>E</i>)-[1-(pyrazin-2-yl)ethylidene]amino}thiourea
 monohydrate
;
_journal_coeditor_code           HG5012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o943
_journal_page_last               o944
_journal_paper_doi               10.1107/S1600536811010038
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H13 N5 O S, H2 O'
_chemical_formula_moiety         'C13 H13 N5 O S, H2 O'
_chemical_formula_sum            'C13 H15 N5 O2 S'
_chemical_formula_weight         305.36
_chemical_name_systematic
;
3-(2-Hydroxyphenyl)-1-{(<i>E</i>)-[1-(pyrazin-2-yl)ethylidene]amino}thiourea
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                99.6380(10)
_cell_angle_beta                 94.1280(10)
_cell_angle_gamma                109.2000(10)
_cell_formula_units_Z            4
_cell_length_a                   7.9808(5)
_cell_length_b                   11.7557(8)
_cell_length_c                   16.4160(11)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.5
_cell_volume                     1420.54(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
Qmol (Gans & Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18244
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.4197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                5267
_reflns_number_total             6505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5012.cif
_cod_data_source_block           I
_cod_database_code               2229689
_cod_database_fobs_code          2229689