Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenylthiazolidin-2-iminium bromide
Duruskari, Gulnara Sh.; Khalilov, Ali N.; Akkurt, Mehmet; Mammadova, Gunay Z.; Chyrka, Taras; Maharramov, Abel M.; Acta Crystallographica Section E 75 (2019) 1544–1547; doi:10.1107/S2056989019013069

data_2243120
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-amino-5-phenylthiazolidin-2-iminium bromide
;
_journal_coeditor_code           HB7855
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1544
_journal_page_last               1547
_journal_paper_doi               10.1107/S2056989019013069
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C9 H12 N3 S +, Br -'
_chemical_formula_moiety         'C9 H12 N3 S +, Br -'
_chemical_formula_sum            'C9 H12 Br N3 S'
_chemical_formula_weight         274.19
_chemical_name_systematic
;
3-Amino-5-phenylthiazolidin-2-iminium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 111.513(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5986(5)
_cell_length_b                   8.7168(3)
_cell_length_c                   13.0308(5)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.88
_cell_volume                     1119.99(8)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0270
_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^(Fo^2^)+(0.0381P)^2^+0.5896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1998
_reflns_number_total             2303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7855sup1.cif
_cod_data_source_block           I
_cod_database_code               2243120
_cod_database_fobs_code          2243120
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.679
_shelx_hkl_checksum              13724
_shelx_res_checksum              30912