2,2-Dimethyl-5-(4<i>H</i>-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate
Joussef, Antonio C.; Silva, Liuz Everson da; Bortoluzzi, Adailton J.; Foro, Sabine; Acta Crystallographica Section E 61 (2005) o2642–o2643; doi:10.1107/S1600536805022750

data_2206496
_publ_section_title
;2,2-Dimethyl-5-(4<i>H</i>-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione
 monohydrate
;
_journal_coeditor_code           NC6036
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2642
_journal_page_last               o2643
_journal_paper_doi               10.1107/S1600536805022750
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H10 N4 O4, H2 O'
_chemical_formula_moiety         'C9 H10 N4 O4, H2 O'
_chemical_formula_sum            'C9 H12 N4 O5'
_chemical_formula_weight         256.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.786(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.012(5)
_cell_length_b                   5.356(5)
_cell_length_c                   12.937(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      5.05
_cell_volume                     1181.6(12)
_computing_cell_refinement
;
CAD-4/PC Software
;
_computing_data_collection
;
CAD-4/PC Software (Enraf--Nonius, 1993)
;
_computing_data_reduction        'XCAD (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2126
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0425P)^2^+0.3902P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1504
_reflns_number_total             2058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206496
_cod_database_fobs_code          2206496