Acetoguanamine <i>N</i>,<i>N</i>-dimethylformamide solvate
Portalone, Gustavo; Acta Crystallographica Section E 64 (2008) o1685–; doi:10.1107/S1600536808023842

data_2219441
_publ_section_title
;
 Acetoguanamine <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           TK2285
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1685
_journal_paper_doi               10.1107/S1600536808023842
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H7 N5, C3 H7 N O'
_chemical_formula_moiety         'C4 H7 N5, C3 H7 N O'
_chemical_formula_sum            'C7 H14 N6 O'
_chemical_formula_weight         198.24
_chemical_name_common
;
Acetoguanamine <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_chemical_name_systematic
;2,4-diamino-6-methyl-1,3,5-triazine <i>N</i>,<i>N</i>-dimethylformamide
 solvate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.548(2)
_cell_length_b                   23.0626(19)
_cell_length_c                   7.2689(9)
_cell_measurement_reflns_used    11018
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.0
_cell_volume                     4282.9(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'WinGX (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            27177
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max_lt       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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                698
_reflns_number_total             1127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2285.cif
_cod_data_source_block           I
_cod_original_cell_volume        4282.8(7)
_cod_database_code               2219441
_cod_database_fobs_code          2219441