Alkynyl ruthenium colorimetric sensors: optimizing the selectivity toward fluoride anion.
Fillaut, Jean-Luc; Andriès, Julien; Perruchon, Johann; Desvergne, Jean-Pierre; Toupet, Loïc; Fadel, Lotfi; Zouchoune, Bachir; Saillard, Jean-Yves; Inorganic chemistry 46 (2007) 5922–5932; doi:10.1021/ic062389i

data_4339061
_publ_section_title
;
 Alkynyl ruthenium colorimetric sensors: optimizing the selectivity toward
 fluoride anion.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5922
_journal_page_last               5932
_journal_paper_doi               10.1021/ic062389i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C65 H57 Cl N2 O3 P4 Ru S'
_chemical_formula_weight         1206.59
_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                78.4980(10)
_cell_angle_beta                 81.6920(10)
_cell_angle_gamma                77.4160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9596(2)
_cell_length_b                   14.6367(4)
_cell_length_c                   18.5586(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2831.23(13)
_computing_cell_refinement       'Bruker AXS, 2003'
_computing_data_collection       'Bruker AXS, 2003'
_computing_data_reduction        'Bruker AXS, 2003'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'X8-APEX II, Bruker AXS'
_diffrn_measurement_method       'Area detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63203
_diffrn_reflns_theta_full        32.07
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         15716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+2.3544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                11629
_reflns_number_total             15716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062389i-file002.cif
_cod_data_source_block           fil010704
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339061