Structure determination of three polymorphs of xylazine from laboratory powder diffraction data
Zvirgzdins, Alvis; Mishnev, Anatolijs; Actins, Andris; Acta Crystallographica Section B 70 (2014) 342–346; doi:10.1107/S2052520614001140

data_2105807
_publ_section_title
;
 Structure determination of three polymorphs of xylazine from laboratory
 powder diffraction data
;
_journal_coeditor_code           ZB5033
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              342
_journal_page_last               346
_journal_paper_doi               10.1107/S2052520614001140
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C12 H17 S N2 1+ Cl 1-'
_chemical_formula_sum            'C12 H17 Cl N2 S'
_chemical_formula_weight         256.79
_chemical_melting_point          442
_chemical_name_common            'Xylazine hydrochloride A form'
_chemical_name_systematic
;
2-(2,6-xylidino)-5,6-dihydro-4H-1,3-thiazine hydrochloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.1475(13)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.5870(3)
_cell_length_b                   8.7174(2)
_cell_length_c                   14.8813(4)
_cell_measurement_temperature    293
_cell_volume                     1360.67(6)
_computing_cell_refinement       'FOX 1.9.7.0'
_computing_data_collection       'XRD Commander'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  publCIF
_computing_structure_refinement  FullProf
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_diffrn_ambient_temperature      293
_diffrn_detector                 SolX
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.254
_pd_block_diffractogram_id       FormA
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        90.00
_pd_meas_2theta_range_min        3.00
_pd_meas_number_of_points        8701
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     'March--Dollase model G=0.9334(13)'
_pd_proc_ls_profile_function     'Pseudo Voigt'
_pd_proc_ls_prof_R_factor        0.071
_pd_proc_ls_prof_wR_expected     0.066
_pd_proc_ls_prof_wR_factor       0.091
_pd_spec_mounting                'plate holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     165
_refine_ls_number_restraints     54
_refine_ls_R_I_factor            0.037
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
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