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_2105809
_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          406
_chemical_name_common            'Xylazine hydrochloride X 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                 94.921(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.1155(13)
_cell_length_b                   8.3857(7)
_cell_length_c                   13.5322(15)
_cell_measurement_temperature    293
_cell_volume                     1369.8(2)
_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
_computing_structure_solution    'FOX 1.9.7.0'
_diffrn_ambient_temperature      293
_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    1.245
_pd_block_diffractogram_id       FormX
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        89.99
_pd_meas_2theta_range_min        4.00
_pd_meas_number_of_points        8411
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_profile_function     'Pseudo Voigt'
_pd_proc_ls_prof_R_factor        0.017
_pd_proc_ls_prof_wR_expected     0.017
_pd_proc_ls_prof_wR_factor       0.023
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              16
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     159
_refine_ls_number_restraints     54
_refine_ls_R_I_factor            0.011
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_publcif_datablock.id            {bd2a345a-47d0-48c8-b40d-ffbf19ed4192}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            zb5033sup1.cf
_cod_data_source_block           FormX
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_database_code               2105809