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_7014047
_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         'C22 H40 Cl3 Fe1 N5 Zn2'
_chemical_formula_structural     'C22 H40 FE ZN2 CL3 N5'
_chemical_formula_sum            'C44 H74 Cl6 Fe2 N10 Zn3'
_chemical_formula_weight         1263.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2003-11-05T17:25:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0667(7)
_cell_length_b                   23.301(2)
_cell_length_c                   46.071(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.559
_cell_measurement_theta_min      10.53
_cell_measurement_wavelength     0.71073
_cell_volume                     10806.6(15)
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.4297E-2
_diffrn_orient_matrix_UB_12      -0.19319E-1
_diffrn_orient_matrix_UB_13      0.19357E-1
_diffrn_orient_matrix_UB_21      -0.6838E-2
_diffrn_orient_matrix_UB_22      -0.38253E-1
_diffrn_orient_matrix_UB_23      -0.9706E-2
_diffrn_orient_matrix_UB_31      0.99028E-1
_diffrn_orient_matrix_UB_32      -0.1803E-2
_diffrn_orient_matrix_UB_33      -0.1521E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.141
_diffrn_reflns_av_unetI/netI     0.338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            11466
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  0.7699
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   4
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.3007
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2711
_reflns_number_total             9476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400538d.txt
_cod_data_source_block           1875nc2
_cod_database_code               7014047
_exptl_absorpt_factor_mur        0.261
_exptl_absorpt_correction_t_ave  0.74
_diffrn_standards_decay_corr_max 1.003
_diffrn_standards_decay_corr_min 0.899