Crystal structure of 3-[2-(1,3-thiazol-2-yl)diazen-1-yl]pyridine-2,6-diamine monohydrate
Chotima, Ratanon; Boonseng, Bussaba; Piyasaengthong, Akkharadet; Songsasen, Apisit; Chainok, Kittipong; Acta Crystallographica Section E 74 (2018) 563–565; doi:10.1107/S2056989018004693

data_2242433
_publ_section_title
;
 Crystal structure of
 3-[2-(1,3-thiazol-2-yl)diazen-1-yl]pyridine-2,6-diamine monohydrate
;
_journal_coeditor_code           WM5438
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              563
_journal_page_last               565
_journal_paper_doi               10.1107/S2056989018004693
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H8 N6 S, H2 O'
_chemical_formula_moiety         'C8 H8 N6 S, H2 O'
_chemical_formula_sum            'C8 H10 N6 O S'
_chemical_formula_weight         238.28
_chemical_name_systematic
;
3-[2-(1,3-Thiazol-2-yl)diazen-1-yl]pyridine-2,6-diamine monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.824(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7856(4)
_cell_length_b                   28.393(3)
_cell_length_c                   9.6324(9)
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.622
_cell_measurement_theta_min      3.021
_cell_volume                     1033.03(18)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.621
_diffrn_reflns_theta_min         3.568
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2100
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+1.7616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                1670
_reflns_number_total             2100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5438sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1033.02(17)
_cod_database_code               2242433
_cod_database_fobs_code          2242433
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              82090
_shelx_res_checksum              41697