Electrochemical anion recognition with ferrocene functionalised macrocycles.
Bernhardt, Paul V.; Creevey, Nicole L.; Dalton transactions (Cambridge, England : 2003)  (2004) 914–920; doi:10.1039/b400538d

data_7014048
_publ_section_title
;
 Electrochemical anion recognition with ferrocene functionalised
 macrocycles.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              914
_journal_page_last               920
_journal_paper_doi               10.1039/b400538d
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H60 Fe1 N10'
_chemical_formula_structural     'C33 N10 FE H60'
_chemical_formula_sum            'C34 H64 Fe N10'
_chemical_formula_weight         668.8
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2003-11-24T08:04:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.35(2)
_cell_angle_beta                 90.95(2)
_cell_angle_gamma                101.71(2)
_cell_formula_units_Z            2
_cell_length_a                   11.063(2)
_cell_length_b                   12.957(3)
_cell_length_c                   14.010(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.296
_cell_measurement_theta_min      10.134
_cell_measurement_wavelength     0.71073
_cell_volume                     1847.7(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.29236E-1
_diffrn_orient_matrix_UB_12      0.74324E-1
_diffrn_orient_matrix_UB_13      0.0552
_diffrn_orient_matrix_UB_21      -0.86636E-1
_diffrn_orient_matrix_UB_22      -0.1781E-2
_diffrn_orient_matrix_UB_23      0.19878E-1
_diffrn_orient_matrix_UB_31      0.15496E-1
_diffrn_orient_matrix_UB_32      -0.38884E-1
_diffrn_orient_matrix_UB_33      0.48404E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1465
_diffrn_reflns_av_unetI/netI     0.07
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6840
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        17
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.446
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2952
_reflns_number_gt                3484
_reflns_number_total             6472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400538d.txt
_cod_data_source_block           nc3236
_cod_database_code               7014048
_diffrn_standards_decay_corr_max 1.249
_diffrn_standards_decay_corr_min 0.998