Levocetirizinium dipicrate
Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R.; Acta Crystallographica Section E 66 (2010) o3167–; doi:10.1107/S1600536810045733

data_2228505
_publ_section_title
;
 Levocetirizinium dipicrate
;
_journal_coeditor_code           OM2375
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3167
_journal_paper_doi               10.1107/S1600536810045733
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H27 Cl N2 O3 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C21 H27 Cl N2 O3 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C33 H31 Cl N8 O17'
_chemical_formula_weight         847.11
_chemical_name_common
;
Levocetirizinium dipicrate
;
_chemical_name_systematic
;
1-[2-(Carboxymethoxy)ethyl]-4-[(<i>R</i>)-(4-
chlorophenyl)phenylmethyl]piperazine-1,4-diium
bis(2,4,6-trinitrophenolate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.24440(10)
_cell_length_b                   15.7720(2)
_cell_length_c                   20.6204(2)
_cell_measurement_reflns_used    12871
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.9052
_cell_measurement_theta_min      4.6938
_cell_volume                     3636.94(7)
_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>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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14383
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.642
_refine_ls_abs_structure_details 'Flack (1983), 3460 Friedel pairs'
_refine_ls_abs_structure_Flack   0.058(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+1.9759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                10728
_reflns_number_total             11120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2375.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228505
_cod_database_fobs_code          2228505