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_4316823
_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            'C30 H29 N4 O7 Rh S2'
_chemical_formula_weight         724.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             09-10-15
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.122(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4381(15)
_cell_length_b                   11.4858(7)
_cell_length_c                   17.6243(14)
_cell_measurement_reflns_used    13435
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.20
_cell_volume                     2961.6(4)
_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      298(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17903
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.20
_diffrn_source_current           43
_diffrn_source_power             2.37
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                3519
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012878_si_001_1.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316823