Propiverinium picrate
Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 65 (2009) o1738–o1739; doi:10.1107/S1600536809022995

data_2222526
_publ_section_title
;
 Propiverinium picrate
;
_journal_coeditor_code           AT2814
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1738
_journal_page_last               o1739
_journal_paper_doi               10.1107/S1600536809022995
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H30 N O3 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C23 H30 N O3 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C29 H32 N4 O10'
_chemical_formula_weight         596.59
_chemical_name_systematic
;
4-(2,2-Diphenyl-2-propoxyacetoxy)-1-methylpiperidin-1-ium picrate
;
_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                97.652(3)
_cell_angle_beta                 97.630(3)
_cell_angle_gamma                104.301(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9379(4)
_cell_length_b                   9.2885(4)
_cell_length_c                   18.0750(7)
_cell_measurement_reflns_used    8020
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.6076
_cell_measurement_theta_min      4.7376
_cell_volume                     1419.53(11)
_computing_cell_refinement
'<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlisPro</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      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         4.75
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.308
_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     397
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                6353
_reflns_number_total             9328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2814.cif
_cod_data_source_block           I
_cod_original_cell_volume        1419.54(10)
_cod_database_code               2222526
_cod_database_fobs_code          2222526