The effect of counter-ions on the supramolecular arrangement of (benzonitrile)[1,2-bis(diphenylphosphino)ethane](η^5^-cyclopentadienyl)iron(II) cations
Duarte, M. Teresa; Piedade, M. Fátima M.; Robalo, M. Paula; Jacob, C.; Garcia, M. Helena; Acta Crystallographica Section C 62 (2006) m531–m534; doi:10.1107/S0108270106038662

data_2015646
_publ_section_title
;The effect of counter-ions on the supramolecular arrangement of
 (benzonitrile)[1,2-bis(diphenylphosphino)ethane](\h^5^-cyclopentadienyl)iron(II)
 cations
;
_journal_coeditor_code           HJ3019
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m531
_journal_page_last               m534
_journal_paper_doi               10.1107/S0108270106038662
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H4 N2 O2) (C26 H4 P2)] I'
_chemical_formula_moiety         'C38 H33 Fe N2 O2 P2 + , I-'
_chemical_formula_sum            'C38 H33 Fe I N2 O2 P2'
_chemical_formula_weight         794.35
_chemical_name_systematic
;(\h^5^-Cyclopentadienyl)(diphenylphosphinoethane)(4-nitrobenzonitrile)iron(II)
iodide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.77(2)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.602(3)
_cell_length_b                   26.834(7)
_cell_length_c                   12.489(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     3465.2(16)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2003) and enCIFer (Allen
<i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR99 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3987
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.6447
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.578
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.007
_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_ref         0.155
_reflns_number_gt                2074
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015646
_cod_database_fobs_code          2015646