(3a<i>R</i>,8b<i>R</i>)-(+)-1-Methyl-1,2,3,3a,4,8b-hexahydropyrrolo[2',3':3,4]cyclopenta[1,2-<i>b</i>]pyridine-1,5-diium dichloride monohydrate
Ullrich, Thomas; Pyerin, Michael; Mereiter, Kurt; Acta Crystallographica Section E 62 (2006) o2958–o2960; doi:10.1107/S1600536806022367

data_2209502
_publ_section_title
;(3a<i>R</i>,8b<i>R</i>)-(+)-1-Methyl-1,2,3,3a,4,8b-hexahydropyrrolo[2',3':3,4]cyclopenta[1,2-<i>b</i>]pyridine-1,5-diium
 dichloride monohydrate
;
_journal_coeditor_code           GK2008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2958
_journal_page_last               o2960
_journal_paper_doi               10.1107/S1600536806022367
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H16 N2 2+ , 2Cl - , H2 O'
_chemical_formula_moiety         'C11 H16 N2 2+ , 2Cl - , H2 O'
_chemical_formula_sum            'C11 H18 Cl2 N2 O'
_chemical_formula_weight         265.17
_chemical_name_systematic
;
(3aR,8bR)-(+)-1-Methyl-1,2,3,3a,4,8b-
hexahydropyrrolo[2',3':3,4]cyclopenta[1,2-b]pyridine-1,5-diium dichloride
monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.853(3)
_cell_length_b                   8.789(4)
_cell_length_c                   21.537(9)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.7
_cell_volume                     1297.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17008
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details 'Flack (1983), with 1449 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0323P)^2^+0.2916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2829
_reflns_number_total             3554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2008.cif
_cod_data_source_block           I
_cod_database_code               2209502
_cod_database_fobs_code          2209502