Coordination features of a terpyridine-containing polyamine receptor. Effect of protonation on the photophysical properties of the complexes.
Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Borsari, Lucia; Danesi, Andrea; Giorgi, Claudia; Mariani, Palma; Pina, Fernando; Santarelli, Samuele; Valtancoli, Barbara; Dalton transactions (Cambridge, England : 2003)  (2006) 5743–5752; doi:10.1039/b609462g

data_7007707
_publ_section_title
;
 Coordination features of a terpyridine-containing polyamine receptor.
 Effect of protonation on the photophysical properties of the
 complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5743
_journal_page_last               5752
_journal_paper_doi               10.1039/b609462g
_journal_year                    2006
_chemical_formula_moiety         'C26 H40 N7 +5, (Br -1)5, (H2 O)2'
_chemical_formula_sum            'C26 H44 Br5 N7 O2'
_chemical_formula_weight         886.23
_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                75.695(9)
_cell_angle_beta                 77.65(1)
_cell_angle_gamma                82.034(9)
_cell_formula_units_Z            2
_cell_length_a                   7.645(2)
_cell_length_b                   15.062(3)
_cell_length_c                   16.524(4)
_cell_measurement_temperature    298
_cell_volume                     1793.7(7)
_computing_cell_refinement       'Saint\Bruker CCD'
_computing_data_collection       'Smart\Bruker CCD'
_computing_data_reduction        'Saint\Bruker CCD'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'Bruker 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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5697
_diffrn_reflns_theta_full        55.18
_diffrn_reflns_theta_max         55.18
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.046
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.625
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.625
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                1857
_reflns_number_total             3512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609462g.txt
_cod_data_source_block           '[H5L]Br5.2H2O'
_cod_original_cell_volume        1793.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007707