Highly selective fluorescence sensors for the fluoride anion based on carboxylate-bridged diiron complexes.
Zhou, Yuhan; Dong, Xiaoliang; Zhang, Yixin; Tong, Peng; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6839–6846; doi:10.1039/c5dt03801d

data_7037307
_publ_section_title
;
 Highly selective fluorescence sensors for the fluoride anion based on
 carboxylate-bridged diiron complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6839
_journal_page_last               6846
_journal_paper_doi               10.1039/c5dt03801d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C46.5 H56 Cl3 F6 Fe2 N2 O3 P S2'
_chemical_formula_weight         1118.07
_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
_audit_update_record
;
2015-11-06 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.1417(15)
_cell_angle_beta                 89.6624(15)
_cell_angle_gamma                75.2148(15)
_cell_formula_units_Z            4
_cell_length_a                   13.3872(4)
_cell_length_b                   17.0602(6)
_cell_length_c                   22.4013(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4928.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         17282
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+16.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                11652
_reflns_number_total             17282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03801d2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7037307--7037309.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H56 Cl3 F6 Fe2 N2 O3 P S2'
_cod_database_code               7037307