1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen-9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate)
Siddegowda, M. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Ramesh, A. R.; Acta Crystallographica Section E 67 (2011) o2017–o2018; doi:10.1107/S160053681102722X

data_2231326
_publ_section_title
;
 1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen-9-ylidene]propyl}piperazine-1,4-diium
 bis(3-carboxyprop-2-enoate)
;
_journal_coeditor_code           TK2763
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2017
_journal_page_last               o2018
_journal_paper_doi               10.1107/S160053681102722X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H27 F3 N2 O S 2+, 2C4 H3 O4 -'
_chemical_formula_moiety         'C23 H27 F3 N2 O S 2+, 2(C4 H3 O4 -)'
_chemical_formula_sum            'C31 H33 F3 N2 O9 S'
_chemical_formula_weight         666.66
_chemical_name_systematic
;
1-(2-Hydroxyethyl)-4-{3-[(<i>E</i>)-2-(trifluoromethyl)-9<i>H</i>-thioxanthen-
9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.377(4)
_cell_angle_beta                 96.295(3)
_cell_angle_gamma                92.774(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4175(2)
_cell_length_b                   9.6185(4)
_cell_length_c                   25.5771(10)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.3879
_cell_measurement_theta_min      4.6269
_cell_volume                     1556.63(10)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11625
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.70
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         11625
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                9926
_reflns_number_total             11625
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            tk2763.cif
_cod_data_source_block           I
_cod_database_code               2231326
_cod_database_fobs_code          2231326