4-Amino-2,3,5-trimethylpyridine monohydrate
Dai, Li-Yan; Zhang, Fu-Liang; Shen, Liang; Chen, Ying-Qi; Acta Crystallographica Section E 65 (2009) o1329–; doi:10.1107/S1600536809016833

data_2222006
_publ_section_title
;
 4-Amino-2,3,5-trimethylpyridine monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1329
_journal_paper_doi               10.1107/S1600536809016833
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H12 N2, H2 O'
_chemical_formula_moiety         'C8 H12 N2, H2 O'
_chemical_formula_sum            'C8 H14 N2 O'
_chemical_formula_weight         154.21
_chemical_name_systematic
;
4-Amino-2,3,5-trimethylpyridine monohydrate
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.5710(9)
_cell_length_b                   19.5710(9)
_cell_length_c                   4.8819(2)
_cell_measurement_reflns_used    10766
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     1869.89(14)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku, 2007)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku, 2007)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17243
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       46E1(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1250
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.1100\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                951
_reflns_number_total             1250
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            fl2246.cif
_cod_data_source_block           I
_cod_database_code               2222006
_cod_database_fobs_code          2222006