<i>N</i>-(2,6-Dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride monohydrate
Veidis, Mikelis V.; Orola, Liana; Arajs, Reinis; Acta Crystallographica Section E 64 (2008) o1062–; doi:10.1107/S160053680801372X

data_2218466
_publ_section_title
;
 <i>N</i>-(2,6-Dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium
 chloride monohydrate
;
_journal_coeditor_code           LH2620
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1062
_journal_paper_doi               10.1107/S160053680801372X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C12 H17 N2 S +, Cl -, H2 O'
_chemical_formula_sum            'C12 H19 Cl N2 O S'
_chemical_formula_weight         274.81
_chemical_name_common            'xylazine hydrochloride monohydrate'
_chemical_name_systematic
;
<i>N</i>-(2,6-Dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium
chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.210(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.4546(2)
_cell_length_b                   8.65470(10)
_cell_length_c                   12.7732(2)
_cell_measurement_reflns_used    19046
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.6
_cell_measurement_theta_min      3.5
_cell_volume                     1404.56(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19046
_diffrn_reflns_theta_full        67.107
_diffrn_reflns_theta_max         74.563
_diffrn_reflns_theta_min         3.479
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000294
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'W = [weight][1-(\dF/6\sF)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0882
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2509
_reflns_number_total             2747
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            lh2620.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H19 Cl1 N2 O1 S1'
_cod_database_code               2218466
_cod_database_fobs_code          2218466