<i>N</i>-Ethyl-6-ethylamino-4-oxo-1,3,5-triazin-2-aminium chloride (Oxysimazine·HCl)
Brown, J. Emery; Baughman, Russell G.; Acta Crystallographica Section E 66 (2010) o2481–; doi:10.1107/S1600536810033775

data_2227447
_publ_section_title
;
 <i>N</i>-Ethyl-6-ethylamino-4-oxo-1,3,5-triazin-2-aminium chloride
 (Oxysimazine&#x00B7;HCl)
;
_journal_coeditor_code           FL2312
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2481
_journal_paper_doi               10.1107/S1600536810033775
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H14 N5 O +, Cl -'
_chemical_formula_moiety         'C7 H14 N5 O +, Cl -'
_chemical_formula_sum            'C7 H14 Cl N5 O'
_chemical_formula_weight         219.68
_chemical_name_systematic
;
<i>N</i>-Ethyl-6-ethylamino-4-oxo-1,3,5-triazin-2-aminium chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.2804(5)
_cell_length_b                   14.5930(9)
_cell_length_c                   17.9924(11)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      10.91
_cell_volume                     2174.1(2)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL/PC (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2548
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%
;
A value of 1.1% for the average ratio of \s(<i>I</i>):(average <i>I</i>) for
the three standards.
;
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XSHELL; Bruker, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelpiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.151
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression
<i>F</i>~c~*=k<i>F</i>~c~[1+0.001x<i>F</i>~c~^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0341P)^2^+0.8482P]  where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                1316
_reflns_number_total             1969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2312.cif
_cod_data_source_block           I
_cod_database_code               2227447
_cod_database_fobs_code          2227447