Turn-Off-and-On: Chemosensing Ensembles for Sensing Chloride in Water by Fluorescence Spectroscopy
Thomas Riis-Johannessen; Kurt Schenk; Kay Severin; Inorganic Chemistry 49 (2010) 9546–9553; doi:10.1021/ic1012878

data_4316824
_publ_section_title
;
 Turn-Off-and-On: Chemosensing Ensembles for Sensing Chloride in Water by
 Fluorescence Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9546
_journal_page_last               9553
_journal_paper_doi               10.1021/ic1012878
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C56 H84 N4 O28 Rh2 S4'
_chemical_formula_weight         1595.33
_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_author_name               'Thomas Riis-Johannessen'
_audit_contact_author_address
;
   Thomas Riis-Johannessen
   LCS, ISIC,
   EPFL
   CH-1015 Lauasanne
   Suisse
;
_audit_contact_author_email      thomas.riis-johannessen@epfl.ch
_audit_contact_author_fax        '+41 21 693 9305'
_audit_contact_author_phone      '+41 21 693 9312'
_audit_creation_date             10-06-12
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                77.127(8)
_cell_angle_beta                 80.898(8)
_cell_angle_gamma                75.852(8)
_cell_formula_units_Z            1
_cell_length_a                   11.1077(11)
_cell_length_b                   11.9281(12)
_cell_length_c                   13.6309(14)
_cell_measurement_reflns_used    37323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      2.13
_cell_volume                     1696.9(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 180 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22193
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.45
_diffrn_source_current           43
_diffrn_source_power             2.37
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0319P)^2^+3.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5453
_reflns_number_total             6454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012878_si_001_2.cif
_cod_data_source_block           shelxl
_cod_database_code               4316824