2-[(<i>R</i>)-Hydroxy(6-methoxyquinolinium-4-yl)methyl]-8-vinyl-1-azoniabicyclo[2.2.2]octane tetrachloridoferrate(III) chloride monohydrate
Chen, Li-Zhuang; Huang, Mei-Na; Acta Crystallographica Section E 66 (2010) m377–; doi:10.1107/S1600536810007889

data_2225663
_publ_section_title
;
 2-[(<i>R</i>)-Hydroxy(6-methoxyquinolinium-4-yl)methyl]-8-vinyl-1-azoniabicyclo[2.2.2]octane
 tetrachloridoferrate(III) chloride monohydrate
;
_journal_coeditor_code           NG2725
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m377
_journal_paper_doi               10.1107/S1600536810007889
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C20 H26 N2 O2) [Fe Cl4] Cl, H2 O'
_chemical_formula_moiety         'C20 H26 N2 O2 2+, Cl4 Fe -, Cl -, H2 O'
_chemical_formula_sum            'C20 H28 Cl5 Fe N2 O3'
_chemical_formula_weight         577.54
_chemical_name_systematic
;
2-[(<i>R</i>)-Hydroxy(6-methoxyquinolinium-4-yl)methyl]-8-vinyl-1-
azoniabicyclo[2.2.2]octane tetrachloridoferrate(III) chloride monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.918(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6838(10)
_cell_length_b                   18.843(2)
_cell_length_c                   10.8716(10)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.90
_cell_volume                     1323.1(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12145
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983), 2490 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                3650
_reflns_number_total             5166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2725.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225663
_cod_database_fobs_code          2225663