6-Methyl-1,3,5-triazine-2,4-diamine butane-1,4-diol monosolvate
Bhardwaj, Rajni M.; Oswald, Iain; Florence, Alastair J.; Acta Crystallographica Section E 68 (2012) o3377–; doi:10.1107/S1600536812044480

data_2236810
_publ_section_title
;
 6-Methyl-1,3,5-triazine-2,4-diamine butane-1,4-diol monosolvate
;
_journal_coeditor_code           BH2459
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3377
_journal_paper_doi               10.1107/S1600536812044480
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H7 N5, C4 H10 O2'
_chemical_formula_moiety         'C4 H7 N5, C4 H10 O2'
_chemical_formula_sum            'C8 H17 N5 O2'
_chemical_formula_weight         215.27
_chemical_name_systematic
;
6-Methyl-1,3,5-triazine-2,4-diamine butane-1,4-diol monosolvate
;
_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                87.911(3)
_cell_angle_beta                 74.346(3)
_cell_angle_gamma                83.550(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8755(3)
_cell_length_b                   9.0515(5)
_cell_length_c                   10.7607(5)
_cell_measurement_reflns_used    1602
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.26
_cell_volume                     547.55(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>, 2004) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7713
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0401P)^2^+0.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                1288
_reflns_number_total             1911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2459.cif
_cod_data_source_block           I
_cod_database_code               2236810
_cod_database_fobs_code          2236810