1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate
Shank, Nathaniel; Stadler, Andrea L.; Barrett, Sean P.; Padgett, Clifford W.; IUCrData 7 (2022) x220797–; doi:10.1107/S2414314622007970

data_1567501
_publ_section_title
;
 1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium
 iodide monohydrate
;
_journal_coeditor_code           HB4408
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x220797
_journal_paper_doi               10.1107/S2414314622007970
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C24 H25 N2 S +, I -, H2 O'
_chemical_formula_moiety         'C24 H25 N2 S +, I -, H2 O'
_chemical_formula_sum            'C24 H27 I N2 O S'
_chemical_formula_weight         518.43
_chemical_name_common
;
4-Hexenylthiazole orange iodide monohydrate
;
_chemical_name_systematic
'1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                95.810(12)
_cell_angle_beta                 105.762(12)
_cell_angle_gamma                110.651(14)
_cell_formula_units_Z            2
_cell_length_a                   8.4780(11)
_cell_length_b                   10.5773(17)
_cell_length_c                   14.5191(19)
_cell_measurement_reflns_used    644
_cell_measurement_temperature    170.1(5)
_cell_measurement_theta_max      21.0620
_cell_measurement_theta_min      2.1130
_cell_volume                     1144.1(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6581
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       'rect. prism'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.1317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                2249
_reflns_number_total             4189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4408sup1.cif
_cod_data_source_block           I
_cod_database_code               1567501
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              15546
_shelx_res_checksum              41554
_cod_database_fobs_code 1567501