High-performance fluorescence sensing of lanthanum ions (La(3+)) by a polydentate pyridyl-based quinoxaline derivative.
Zhao, Qiang; Liu, Xiu-Ming; Li, Huan-Rong; Zhang, Ying-Hui; Bu, Xian-He; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10836–10841; doi:10.1039/c6dt01161f

data_7039460
_publ_section_title
;
 High-performance fluorescence sensing of lanthanum ions (La(3+)) by a
 polydentate pyridyl-based quinoxaline derivative.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10836
_journal_page_last               10841
_journal_paper_doi               10.1039/c6dt01161f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C42 H28 La3 N21 O29'
_chemical_formula_weight         1707.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-30 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.847(3)
_cell_length_b                   16.642(3)
_cell_length_c                   24.017(5)
_cell_measurement_reflns_used    47202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     6595(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SCX-MINI
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53616
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.7268
_exptl_absorpt_correction_T_min  0.6782
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_platon_squeeze_details
'In order to subtract the contribution from the disordered solvent molecules, the SQUEEZE command was applied, which gave a new HKL file. The number of located electrons is 94, is included in the formula, formula weight, calculated density, and F(000). These residual electron density were assigned to 0.5 water molecules and 1 dichloromethane molecules(Z=2). So SQUEEZE 0.5 water molecules and 1 dichloromethane molecules per formula unit. This value calculated based upon electrons analysis. (One water molecule would give 10 e; one dichloromethane molecule would give 42 e). See refs. (a) C. H Tan, S. H Yang, N. R. Champness, X. Lin, A. J. Blake, W. Lewis and M. Schroder, Chem. Commun., 2011, 47, 4487; (b) A. L. Spek, Acta Crystallogr.Sect.D, 2009, 65, 148.'
_refine_diff_density_max         2.637
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         11608
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+39.7907P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7865
_reflns_number_total             11608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01161f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7039460.cif.'
_cod_database_code               7039460
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.727
_shelxl_version_number           2013-2
_shelx_res_checksum              71816