Enhancing the Anion Affinity of Urea-Based Receptors with a Ru(terpy)22+ Chromophore
Giorgio Baggi; Massimo Boiocchi; Carlo Ciarrocchi; Luigi Fabbrizzi; Inorganic Chemistry 52 (2013) 5273–5283; doi:10.1021/ic400196a

data_4334689
_publ_contact_author_address
;
Dipartimento di Chimica
University of Pavia
via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_contact_author_email
;
luigi.fabbrizzi@unipv.it
;
_publ_contact_author_name        'Prof. Luigi Fabbrizzi'
_publ_section_title
;
 Enhancing the Anion Affinity of Urea-Based Receptors with a Ru(terpy)22+
 Chromophore
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5273
_journal_page_last               5283
_journal_paper_doi               10.1021/ic400196a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C37 H28 N8 Ru, 2(F6 P), 1.75(H2 O)'
_chemical_formula_sum            'C37 H31.5 F12 N8 O1.75 P2 Ru'
_chemical_formula_weight         1007.21
_chemical_name_common
;
 (4'-phenylurea-2,2':6',2''-terpyridine)-(2,2':6',2''-terpyridine)-
 ruthenium(ii) hexafluorophospate hydrate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.65(7)
_cell_angle_beta                 101.89(8)
_cell_angle_gamma                94.52(9)
_cell_formula_units_Z            2
_cell_length_a                   11.642(8)
_cell_length_b                   13.470(9)
_cell_length_c                   13.904(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2126(3)
_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    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       'omega scans'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4309
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.3804
_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
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       'PLATY PRISM'
_exptl_crystal_F_000             1011
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.1100
_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          0.2885
_refine_ls_wR_factor_ref         0.3393
_reflns_number_gt                2350
_reflns_number_total             3965
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400196a_si_001.cif
_cod_data_source_block           gio_ru1
_cod_database_code               4334689