Mechanism of chelation enhanced fluorescence in complexes of cadmium(II), and a possible new type of anion sensor
Joseph W. Nugent; Hyunjung Lee; Hee-Seung Lee; Joseph H. Reibenspies; Robert D. Hancock; Chem.Commun. 49 (2013) 9749–; doi:10.1039/c3cc45829f

data_7109900
_publ_section_title
;
 Mechanism of chelation enhanced fluorescence in complexes of cadmium(II),
 and a possible new type of anion sensor
;
_journal_name_full               Chem.Commun.
_journal_page_first              9749
_journal_paper_doi               10.1039/c3cc45829f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C27 H23 Cd N5 O6'
_chemical_formula_weight         625.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.867(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.613(5)
_cell_length_b                   11.143(4)
_cell_length_c                   16.466(6)
_cell_measurement_temperature    140(2)
_cell_volume                     2488.7(16)
_computing_cell_refinement       'APEXII (Bruker, 2012a)'
_computing_data_collection       'APEXII (Bruker, 2012a)'
_computing_data_reduction        'SAINT (Bruker, 2012b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Ciftab (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            138625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.977
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2009/1 (Bruker,2009) was employed for absorption correction.
wR2(int) was   0.0600 before and   0.0522 after correction.
The ratio of minimum to maximum transmission factors was   0.8903.
The \l/2 correction factor of 0.0015 was applied.
;
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       'block     '
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7359
_reflns_number_total             8347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc45829f.txt
_cod_data_source_block           rh97
_cod_original_cell_volume        2488.7(15)
_cod_database_code               7109900
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2013-4
_shelx_res_checksum              90372
_shelx_hkl_checksum              7282