Synthesis of eight isostructural 2D lanthanide coordination polymers assembled by rigid furan-2,5-dicarboxylic acid and flexible adipic acid as linkers and exploration of luminescent Eu/Tb polymers as efficient and sensitive sensors for nitroaromatic compounds
Nisa, Zaib ul; Tashi, Lobzang; Sen, Charanjeet; Ashashi, Nargis Akhter; Sahoo, Subash Chandra; Sheikh, Haq Nawaz; New Journal of Chemistry 44 (2020) 8125–8137; doi:10.1039/D0NJ01018A

data_7059580
_publ_section_title
;
 Synthesis of eight isostructural 2D lanthanide coordination polymers
 assembled by rigid furan-2,5-dicarboxylic acid and flexible adipic acid
 as linkers and exploration of luminescent Eu/Tb polymers as efficient and
 sensitive sensors for nitroaromatic compounds
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8125
_journal_page_last               8137
_journal_paper_doi               10.1039/D0NJ01018A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C30 H20 N3 O9 Pb2'
_chemical_formula_sum            'C30 H20 N3 O9 Pb2'
_chemical_formula_weight         980.87
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc236zz9
_audit_creation_date             2019-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.919(2)
_cell_angle_beta                 94.862(2)
_cell_angle_gamma                98.199(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3203(2)
_cell_length_b                   13.2585(3)
_cell_length_c                   13.5030(3)
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.4230
_cell_measurement_theta_min      2.0520
_cell_volume                     1816.10(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -54.00 -26.00   0.50   25.00    --   10.30 -65.00 -97.00   56
  2  \w     -8.00  31.00   0.50   25.00    --   10.30 -65.00 -97.00   78
  3  \w    -18.00  23.00   0.50   25.00    --   -9.20 -99.00-120.00   82
  4  \w    -20.00  18.00   0.50   25.00    --   -9.20 -99.00-180.00   76
  5  \w    -65.00  33.00   0.50   25.00    --   10.30 -37.00-180.00  196
  6  \w    -32.00  59.00   0.50   25.00    --   -9.20  57.00 -60.00  182
  7  \w    -14.00  85.00   0.50   25.00    --   10.30  65.00  37.00  198
  8  \w    -22.00  18.00   0.50   25.00    --   -9.20 -99.00  90.00   80
  9  \w     22.00  49.00   0.50   25.00    --   10.30 -99.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352911000
_diffrn_orient_matrix_UB_12      0.0251099000
_diffrn_orient_matrix_UB_13      0.0345356000
_diffrn_orient_matrix_UB_21      0.0199162000
_diffrn_orient_matrix_UB_22      0.0472193000
_diffrn_orient_matrix_UB_23      -0.0200180000
_diffrn_orient_matrix_UB_31      -0.0567812000
_diffrn_orient_matrix_UB_32      -0.0089907000
_diffrn_orient_matrix_UB_33      -0.0347053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.356
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.465
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+2.8508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7350
_reflns_number_total             9057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01018a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059575--7059582.cif.

 Adding full bibliography for 7059575--7059582.cif.
;
_cod_database_code               7059580
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Pb'
_shelx_estimated_absorpt_t_max   0.336
_shelx_estimated_absorpt_t_min   0.204
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C13(H13), C12(H12), C11(H11), C10(H10), C20(H20),
 C18(H18), C16(H16), C26(H26), C25(H25), C24(H24), C23(H23)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              7924
_shelx_fab_checksum              53828
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.134
_oxdiff_exptl_absorpt_empirical_full_min 0.543