<i>N</i>^3^-[(<i>E</i>)-Morpholin-4-ylmethylidene]-1-phenyl-1<i>H</i>-1,2,4-triazole-3,5-diamine monohydrate
Chernyshev, V. M.; Astakhov, A. V.; Ivanov, V. V.; Starikova, Z. A.; Acta Crystallographica Section E 66 (2010) o3247–o3248; doi:10.1107/S160053681004729X

data_2228274
_publ_section_title
;
 <i>N</i>^3^-[(<i>E</i>)-Morpholin-4-ylmethylidene]-1-phenyl-1<i>H</i>-1,2,4-triazole-3,5-diamine
 monohydrate
;
_journal_coeditor_code           CV2798
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3247
_journal_page_last               o3248
_journal_paper_doi               10.1107/S160053681004729X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H16 N6 O, H2 O'
_chemical_formula_moiety         'C13 H16 N6 O, H2 O'
_chemical_formula_sum            'C13 H18 N6 O2'
_chemical_formula_weight         290.33
_chemical_melting_point          208
_chemical_name_systematic
;
<i>N</i>^3^-[(<i>E</i>)-Morpholin-4-ylmethylidene]-1-phenyl-1<i>H</i>-1,2,4-
triazole-3,5-diamine 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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.9380(10)
_cell_angle_beta                 105.9330(10)
_cell_angle_gamma                95.3310(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7886(7)
_cell_length_b                   9.0100(7)
_cell_length_c                   9.4373(7)
_cell_measurement_reflns_used    334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     700.00(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega scans'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5231
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.3407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2510
_reflns_number_total             2724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2798.cif
_cod_data_source_block           I
_cod_database_code               2228274
_cod_database_fobs_code          2228274