Charge-assisted N—H···I and C—H···I hydrogen bonding in (1<i>R</i>,2<i>S</i>)-1-(ferrocenylmethyl)-2-(methoxymethyl)pyrrolidinium iodide
Palusiak, Marcin; Janowska, Izabela; Zakrzewski, Janusz; Grabowski, Sławomir J.; Acta Crystallographica Section C 61 (2005) m55–m57; doi:10.1107/S0108270104027581

data_2014640
_publ_section_title
;
 Charge-assisted N---H&#x00B7;&#x00B7;&#x00B7;I and
 C---H&#x00B7;&#x00B7;&#x00B7;I hydrogen bonding in
 (1<i>R</i>,2<i>S</i>)-1-(ferrocenylmethyl)-2-(methoxymethyl)pyrrolidinium
 iodide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m55
_journal_page_last               m57
_journal_paper_doi               10.1107/S0108270104027581
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C5 H5) (C12 H19 N O)] I'
_chemical_formula_moiety         'C17 H24 Fe N O +, I -'
_chemical_formula_sum            'C17 H24 Fe I N O'
_chemical_formula_weight         441.12
_chemical_name_systematic
;
(1R,2S)-2-methoxymethyl-1-(ferrocenylmethyl)pyrrolidinium iodide
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.777(2)
_cell_length_b                   11.575(3)
_cell_length_c                   20.160(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.92
_cell_measurement_theta_min      12.72
_cell_volume                     1814.8(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1989)
;
_computing_data_reduction
;
TEXSAN (Molecular  Structure Corporation, 1989)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PARST (Nardelli, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14192
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.502
_refine_ls_abs_structure_details
;
refinement of Flack (1983) parameter, 1508 Friedel pairs.'
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w=1/[\s^2^(Fo^2^)+(0.0149P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                2211
_reflns_number_total             3559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1094.cif
_cod_data_source_block           I
_cod_database_code               2014640
_cod_database_fobs_code          2014640