A rhodamine-based "turn-on" fluorescent probe for Fe3+ in aqueous solution.
Ji, Shuangzhi; Meng, Xiangming; Ye, Weipeng; Feng, Yan; Sheng, Hongting; Cai, Yulei; Liu, Jinsong; Zhu, Xiaofan; Guo, Qingxiang; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1583–1588; doi:10.1039/c3dt52422a

data_7028382
_publ_section_title
;
 A rhodamine-based &quot;turn-on&quot; fluorescent probe for Fe3+ in
 aqueous solution.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1583
_journal_page_last               1588
_journal_paper_doi               10.1039/c3dt52422a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H40 N6 O3'
_chemical_formula_weight         604.74
_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                100.282(3)
_cell_angle_beta                 110.275(3)
_cell_angle_gamma                102.003(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0273(5)
_cell_length_b                   12.0667(4)
_cell_length_c                   12.6247(4)
_cell_measurement_reflns_used    10702
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      62.6264
_cell_measurement_theta_min      3.8894
_cell_volume                     1617.22(11)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measurement_device_type  'Gemini S Ultra, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16241
_diffrn_reflns_theta_max         62.71
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_correction_T_min  0.7735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.4327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                4686
_reflns_number_total             5147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52422a.txt
_cod_data_source_block           111120
_cod_original_cell_volume        1617.22(10)
_cod_database_code               7028382