(1<i>S</i>,2<i>S</i>)-2-Carboxy-1-(3-pyridiniomethyl)pyrrolidin-1-ium dichloride hemihydrate
Dai, Jing; Wen, Xiao-Chun; Acta Crystallographica Section E 64 (2008) o1960–; doi:10.1107/S160053680802922X

data_2219561
_publ_section_title
;
 (1<i>S</i>,2<i>S</i>)-2-Carboxy-1-(3-pyridiniomethyl)pyrrolidin-1-ium
 dichloride hemihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1960
_journal_paper_doi               10.1107/S160053680802922X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H16 N2 O2 2+, 2Cl -, 0.5H2 O'
_chemical_formula_moiety         'C11 H16 N2 O2 2+, 2Cl - , 0.5H2 O'
_chemical_formula_sum            'C11 H17 Cl2 N2 O2.5'
_chemical_formula_weight         288.17
_chemical_name_common
;
1S,2S-1-((pyridin-3'-yl)methyl)pyrrolidine-2-carboxylic acid-1,
1'-ium dichloride semihydrate
;
_chemical_name_systematic
;
(1<i>S</i>,2<i>S</i>)-2-Carboxy-1-(3-pyridiniomethyl)pyrrolidin-1-ium
dichloride hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.070(5)
_cell_length_b                   6.9215(15)
_cell_length_c                   15.027(5)
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1346.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
PLATON (Spek, 2003); ORTEPIII (Burnett & Johnson, 1996)
and ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       \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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6833
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClea; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details 'Flack (1983), 1420 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0472P)^2^+0.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2893
_reflns_number_total             3154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2371.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C11 H17 Cl2 N2 O2.50'
_cod_database_code               2219561
_cod_database_fobs_code          2219561