Triprolidinium dipicrate
Dayananda, A. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Raju, C. R.; Acta Crystallographica Section E 67 (2011) o2502–; doi:10.1107/S160053681103457X

data_2231751
_publ_section_title
;
 Triprolidinium dipicrate
;
_journal_coeditor_code           XU5298
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2502
_journal_paper_doi               10.1107/S160053681103457X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H24 N2 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C19 H24 N2 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C31 H28 N8 O14'
_chemical_formula_weight         736.61
_chemical_name_systematic
;
2-[(<i>E</i>)-1-(4-methylphenyl)-3-(pyrrolidin-1-ium-
1-yl)prop-1-enyl]pyridinium bis(2,4,6-trinitrophenolate)
;
_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                90.00
_cell_angle_beta                 100.218(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0542(7)
_cell_length_b                   12.7489(5)
_cell_length_c                   17.1446(7)
_cell_measurement_reflns_used    11024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3414
_cell_measurement_theta_min      3.1741
_cell_volume                     3238.3(2)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+2.0922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                6144
_reflns_number_total             8355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5298.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231751
_cod_database_fobs_code          2231751