Anion Binding by Protonated Forms of the Tripodal Ligand Tren
Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Andrea Danesi; Claudia Giorgi; Barbara Valtancoli; Inorganic Chemistry 48 (2009) 2391–2398; doi:10.1021/ic8013128

data_4301644
_publ_contact_author_email       antonio.bianchi@unifi.it
_publ_contact_author_fax         39(055)4573364
_publ_contact_author_phone       39(055)4573254
_publ_section_title
;
Anion Binding by Protonated Forms of the Tripodal Ligand Tren
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2391
_journal_page_last               2398
_journal_paper_doi               10.1021/ic8013128
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C27 H42 N4 O9 S6'
_chemical_formula_weight         759.005
_chemical_name_systematic
;
 ?
;
_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                69.420(10)
_cell_angle_beta                 88.210(10)
_cell_angle_gamma                86.425(9)
_cell_formula_units_Z            2
_cell_length_a                   11.8300(10)
_cell_length_b                   16.831(2)
_cell_length_c                   17.681(2)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    298
_cell_measurement_theta_max      54
_cell_measurement_theta_min      5
_cell_volume                     3289.2(6)
_computing_cell_refinement       'Saint/Brucker CCD'
_computing_data_collection       'Smart/Brucker CCD'
_computing_data_reduction        'Saint/Brucker CCD'
_computing_molecular_graphics
;
ORTEP3 Ver. 1.01\b (Farrugia, 1997) - Mercury 2001-2007
;
_computing_publication_material  'PARST (Nardelli, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Brucker CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'crossed Gobels mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7249
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    4.342
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.984
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.984
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.3025
_reflns_number_gt                4462
_reflns_number_total             7249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8013128_si_002_2.cif
_cod_data_source_block           '[H3L(p-TS)3]'
_cod_database_code               4301644