Redox Active Cage for the Electrochemical Sensing of Anions
Valeria Amendola; Massimo Boiocchi; Benoît Colasson; Luigi Fabbrizzi; Enrico Monzani; Maria Jesús Douton-Rodriguez; Cristina Spadini; Inorganic Chemistry 47 (2008) 4808–4816; doi:10.1021/ic800099j

data_4304965
_publ_contact_author
;
  Prof Luigi Fabbrizzi
  Dipartimento di Chimica Generale
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_contact_author_email
;
 luigi.fabbrizzi@unipv.it
;
_publ_section_title
;
Redox Active Cage for the Electrochemical Sensing of Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4808
_journal_page_last               4816
_journal_paper_doi               10.1021/ic800099j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C57 H57 Co N12, 4 (F6 P), 2(C2 H3 N), H2 O, Cl'
_chemical_formula_sum            'C61 H65 Cl Co F24 N14 O P4'
_chemical_formula_weight         1684.53
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.766(3)
_cell_angle_beta                 88.132(5)
_cell_angle_gamma                85.280(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2940(12)
_cell_length_b                   15.2088(16)
_cell_length_c                   25.1876(14)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     4242.4(7)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_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    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         14555
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.1335
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_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          0.3701
_refine_ls_wR_factor_ref         0.4104
_reflns_number_gt                7247
_reflns_number_total             14555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800099j-file001.cif
_cod_data_source_block           qich_dcm_H2O
_cod_original_cell_volume        4242.5(7)
_cod_database_code               4304965