Two Highly Stable Luminescent Lead Phosphonates Based on Mixed Ligands: Highly Selective and Sensitive Sensing for Thymine Molecule and VO<sub>3</sub><sup>-</sup> Anion.
Cai, Xiao-Ou; Sun, Meng; Shao, Yu-Jing; Liu, Fang; Liu, Qun-Li; Zhu, Yan-Yu; Sun, Zhen-Gang; Dong, Da-Peng; Li, Jing; ACS omega 3 (2018) 16443–16452; doi:10.1021/acsomega.8b02030

data_4516146
_publ_section_title
;
 Two Highly Stable Luminescent Lead Phosphonates Based on Mixed Ligands:
 Highly Selective and Sensitive Sensing for Thymine Molecule and
 VO<sub>3</sub><sup>-</sup> Anion.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              16443
_journal_page_last               16452
_journal_paper_doi               10.1021/acsomega.8b02030
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C11 H16 N O13 P Pb2 S'
_chemical_formula_weight         847.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.7150(10)
_cell_angle_beta                 88.4750(10)
_cell_angle_gamma                80.1240(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9059(4)
_cell_length_b                   10.3880(5)
_cell_length_c                   11.1079(5)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.27
_cell_volume                     914.16(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5192
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.030
_exptl_absorpt_coefficient_mu    18.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.079
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.520
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.6696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3334
_reflns_number_total             3699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02030_si_003.cif
_cod_data_source_block           szg255
_cod_database_code               4516146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.455
_shelx_res_checksum              23365
_shelx_hkl_checksum              55267