A supramolecular zigzag chain of organometallic dipoles mediated by PF~6~^{-^} anions
Duarte, M. Teresa; Piedade, M. Fátima M.; Robalo, M. Paula; Teixeira, António P. S.; Garcia, M. Helena; Acta Crystallographica Section C 61 (2005) m386–m389; doi:10.1107/S0108270105021281

data_2015037
_publ_section_title
;
 A supramolecular zigzag chain of organometallic dipoles mediated by
 PF~6~^{-^} anions
;
_journal_coeditor_code           OB1231
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m386
_journal_page_last               m389
_journal_paper_doi               10.1107/S0108270105021281
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C5 H5) (C7 H4 N2 O2) (C3 H9 P) (C18 H15 O3 P)] P F6'
_chemical_formula_moiety         'C33 H33 Fe N2 O5 P2 + , F6 P -'
_chemical_formula_sum            'C33 H33 F6 Fe N2 O5 P3'
_chemical_formula_weight         800.37
_chemical_name_systematic
;
(\h^5^-cyclopentadienyl)(4-nitrobenzonitrile-\kN)(trimethylphosphine-
\kP)(triphenylphosphite-\kP)iron(II) hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.221(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4938(6)
_cell_length_b                   18.9715(7)
_cell_length_c                   17.8707(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     3521.2(3)
_computing_cell_refinement       'XCAD4 (Harms & Wocadlo, 1995)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and MERCURY (Bruno <i>et al.</i>, 2002)'
_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_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf--Nonius Turbo CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6598
_diffrn_reflns_theta_full        69.81
_diffrn_reflns_theta_max         69.81
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin <i>et al.</i>, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+1.6778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3926
_reflns_number_total             6598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015037
_cod_database_fobs_code          2015037