Two fluorescent lead phosphonates for highly selective sensing of nitro aromatics (NACs), Fe3+ and MnO4− ions
Xing, Bo; Li, Huan-Yu; Zhu, Yanyu; Zhao, Zhou; Sun, Zhen-Gang; Yang, Dan; Li, Jing; RSC Adv.  (2016) –; doi:10.1039/C6RA21403G

data_7226999
_publ_section_title
;
 Two fluorescent lead phosphonates for highly selective sensing of nitro
 aromatics (NACs), Fe3+ and MnO4&#x2212; ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA21403G
_journal_year                    2016
_chemical_formula_moiety         'C18 H21.5 O6 P2 Pb'
_chemical_formula_sum            'C18 H21.5 O6 P2 Pb'
_chemical_formula_weight         602.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-05
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.0950(10)
_cell_angle_beta                 86.3290(10)
_cell_angle_gamma                81.2840(10)
_cell_formula_units_Z            2
_cell_length_a                   5.3295(4)
_cell_length_b                   14.0859(9)
_cell_length_c                   15.0058(10)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.58
_cell_volume                     1017.97(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.937
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6234
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.986
_diffrn_reflns_theta_min         1.484
_exptl_absorpt_coefficient_mu    8.475
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             579
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.721
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0265P)^2^+0.3310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4055
_reflns_number_total             4580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra21403g2.cif
_cod_data_source_block           szg240
_cod_original_formula_sum        'C18 H21.50 O6 P2 Pb'
_cod_database_code               7226999
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.617
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H17C,H17A,H17B} of C17A, All C(H,H) groups
 At 1.5 times of:
  {H0A,H0B,H0C} of C0, {H18D,H18E,H18F} of C18A, {H18A,H18B,H18C} of C18B,
  {H1A,H1B,H1C} of C1
2. Restrained distances
 O3-C1B \\sim O3-C1A
 with sigma of 0.02
 C1B-C0 \\sim C1A-C1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O3, C1A, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1B, C0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C6(0.5) H6(0.5) C8(0.5) H8(0.5) C18B(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C5(0.5) H5(0.5) C9(0.5) H9(0.5) C18A(0.5) H18D(0.5) H18E(0.5)
 H18F(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5)
 C6A(0.5) H6A(0.5) C8A(0.5) H8A(0.5) C5A(0.5) H5A(0.5) C9A(0.5) H9A(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H17C(0.5)
 H17A(0.5) H17B(0.5)
5.a Riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16A,H16B), C3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1A(H1AA,H1AB), C17A(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C5(H5), C9(H9), C6A(H6A), C8A(H8A), C5A(H5A), C9A(H9A),
 C17A(H17C)
5.d Idealised Me refined as rotating group:
 C18B(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C0(H0A,H0B,H0C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              3395
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'