Triprolidinium dichloranilate‒chloranilic acid‒methanol‒water (2/1/2/2)
Dayananda, A. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 68 (2012) o1037–o1038; doi:10.1107/S1600536812010136

data_2234120
_publ_section_title
;
 Triprolidinium dichloranilate--chloranilic acid--methanol--water
 (2/1/2/2)
;
_journal_coeditor_code           BT5841
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1037
_journal_page_last               o1038
_journal_paper_doi               10.1107/S1600536812010136
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'C19 H24 N2 2+, 2C6 H Cl2 O4 -, 0.5C6 H2 Cl2 O4, C H4 O, H2 O'
_chemical_formula_moiety
'C19 H24 N2 2+, 2(C6 H Cl2 O4 -), 0.5(C6 H2 Cl2 O4), C H4 O, H2 O'
_chemical_formula_sum            'C35 H33 Cl5 N2 O12'
_chemical_formula_weight         850.88
_chemical_name_common
;
Triprolidinium dichloranilate--chloranilic acid--methanol--water (2/1/2/2)
;
_chemical_name_systematic
;
2-[1-(4-Methylphenyl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-1-yl]pyridin-1-ium
bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate)
2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione methanol
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.685(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1633(2)
_cell_length_b                   32.3720(7)
_cell_length_c                   12.9834(4)
_cell_measurement_reflns_used    10725
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4968
_cell_measurement_theta_min      2.7277
_cell_volume                     3689.17(17)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2011)'
_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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25133
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.68
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0650P)^2^+4.4856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                6721
_reflns_number_total             7532
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5841.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234120
_cod_database_fobs_code          2234120