Anion complexation and electrochemical behaviour of ferrocene-appended amido-pyrrole cleftsElectronic supplementary information (ESI) available: 1H and 13C NMR spectra of 1 and 2, 1H NMR titrations of 1 and 2 with various putative anionic guests and with chloride following ferrocene CH resonances. See http://www.rsc.org/suppdata/nj/b2/b202989h/
Denuault, Guy; Gale, Philip A.; Hursthouse, Michael B.; Light, Mark E.; Warriner, Colin N.; New Journal of Chemistry 26 (2002) 811–; doi:10.1039/b202989h

data_7050880
_publ_section_title
;
 Anion complexation and electrochemical behaviour of ferrocene-appended
 amido-pyrrole cleftsElectronic supplementary information (ESI)
 available: 1H and 13C NMR spectra of 1 and 2, 1H NMR titrations of 1
 and 2 with various putative anionic guests and with chloride following
 ferrocene CH resonances. See
 http://www.rsc.org/suppdata/nj/b2/b202989h/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              811
_journal_paper_doi               10.1039/b202989h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C38 H31 Fe2 N3 O2'
_chemical_formula_weight         673.36
_chemical_name_systematic
;
Phil Gale
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.7210(10)
_cell_angle_beta                 83.1370(10)
_cell_angle_gamma                75.782(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7602(3)
_cell_length_b                   14.1906(4)
_cell_length_c                   17.3431(5)
_cell_measurement_temperature    120(2)
_cell_volume                     3022.21(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36068
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.8644
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         10432
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w3D1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where 
P3D(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                6646
_reflns_number_total             10432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202989h.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3022.22(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050880