6-[(Dimethylamino)methyleneamino]-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione dihydrate
Das, Subrata; Saikia, Binoy K.; Sridhar, B.; Thakur, Ashim J.; Acta Crystallographica Section E 64 (2008) o1662–; doi:10.1107/S1600536808024021

data_2219309
_publ_section_title
;6-[(Dimethylamino)methyleneamino]-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
 dihydrate
;
_journal_coeditor_code           ER2056
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1662
_journal_paper_doi               10.1107/S1600536808024021
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H14 N4 O2, 2H2 O'
_chemical_formula_moiety         'C9 H14 N4 O2, 2(H2 O)'
_chemical_formula_sum            'C9 H18 N4 O4'
_chemical_formula_weight         246.27
_chemical_name_systematic
;
6-[(Dimethylamino)methyleneamino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
dihydrate
;
_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                92.9210(10)
_cell_angle_beta                 101.9160(10)
_cell_angle_gamma                109.9120(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1310(5)
_cell_length_b                   9.8571(7)
_cell_length_c                   9.9160(7)
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.43
_cell_volume                     635.62(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            6112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.063(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0891P)^2^+0.1375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2017
_reflns_number_total             2231
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            er2056.cif
_cod_data_source_block           I
_cod_database_code               2219309
_cod_database_fobs_code          2219309