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_7059581
_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         '0.17(C156 H84 N12 O54 Pb18)'
_chemical_formula_sum            'C276 H14 N2 O9 Pb3'
_chemical_formula_weight         4122.46
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.2929(4)
_cell_length_b                   17.2929(4)
_cell_length_c                   20.2996(4)
_cell_measurement_reflns_used    27611
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.5810
_cell_measurement_theta_min      2.3400
_cell_volume                     5257.2(2)
_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 0.999
_diffrn_measured_fraction_theta_max 1.000
_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    -60.00  23.00   0.50   17.99    --   -6.48 -19.00  81.00  166
  2  \w      1.00  32.00   0.50   17.99    --   -6.48 -99.00 -30.00   62
  3  \w     20.00  62.00   0.50   17.99    --    7.96-125.00  20.00   84
  4  \w    -20.00  13.00   0.50   17.99    --   -6.48 -99.00-150.00   66
  5  \w    -22.00   4.00   0.50   17.99    --   -6.48 -99.00-120.00   52
  6  \w    -69.00  31.00   0.50   17.99    --    7.96 -37.00 -30.00  200
  7  \w    -56.00   0.00   0.50   17.99    --    7.96 -37.00  30.00  112
;
_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      0.0458782000
_diffrn_orient_matrix_UB_12      0.0235784000
_diffrn_orient_matrix_UB_13      0.0086354000
_diffrn_orient_matrix_UB_21      -0.0000629000
_diffrn_orient_matrix_UB_22      0.0409119000
_diffrn_orient_matrix_UB_23      -0.0021198000
_diffrn_orient_matrix_UB_31      -0.0117656000
_diffrn_orient_matrix_UB_32      -0.0034500000
_diffrn_orient_matrix_UB_33      0.0337872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.984
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62644
_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    7.813
_exptl_crystal_description       irregular
_exptl_crystal_F_000             12012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.337
_refine_ls_abs_structure_details
;
 Flack x determined using 1335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0446P)^2^+12.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3369
_reflns_number_total             3460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01018a2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;Adding full bibliography for 7059575--7059582.cif.

 Adding full bibliography for 7059575--7059582.cif.
;
_cod_original_cell_volume        5257.2(3)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               7059581
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Pb C O  H'
_shelx_estimated_absorpt_t_max   0.216
_shelx_estimated_absorpt_t_min   0.156
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C11, C8, C7, C5, C6, C4, C3, C2
 with sigma of 0.1
 N1, C10, C9, C11, C4, C7, C5, C4, C3, C2, C1, C6
 with sigma of 0.1
 C4, C3, C2, C13, O4, O3
 with sigma of 0.1
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C4(H4), C11(H11), C2(H2), C10(H10), C8(H8)
;
_shelx_res_checksum              30528
_shelx_fab_checksum              33801
_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 3.945
_oxdiff_exptl_absorpt_empirical_full_min 0.430