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_7059579
_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         'C6 F4 O2, C24 H12'
_chemical_formula_sum            'C30 H12 F4 O2'
_chemical_formula_weight         480.40
_chemical_name_common            Coronene-Fluoranil
_chemical_name_systematic        Coronene-Tetrafluoro-1,4-benzoquinone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc236zy8
_audit_creation_date             2019-05-08
_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                 91.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7392(2)
_cell_length_b                   6.8776(2)
_cell_length_c                   16.1637(3)
_cell_measurement_reflns_used    3594
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      76.8170
_cell_measurement_theta_min      5.4530
_cell_volume                     971.24(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_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    -88.00 -12.00   0.50    0.10    --  -46.12 113.00-130.00  152
  2  \w      6.00  89.00   0.50    0.10    --   46.12-113.00 138.00  166
  3  \w   -111.00 -27.00   0.50    0.39    -- -100.00 113.00-130.00  168
  4  \w     35.00 112.00   0.50    0.39    --  107.75-113.00 138.00  154
  5  \w     80.00 178.00   0.50    0.39    --  107.75 113.00-130.00  196
  6  \w   -118.00 -30.00   0.50    0.10    --  -46.12 -57.00  60.00  176
  7  \w     73.00 118.00   0.50    0.10    --   46.12 125.00 120.00   90
  8  \w     73.00 118.00   0.50    0.10    --   46.12 125.00  90.00   90
  9  \w     73.00 118.00   0.50    0.10    --   46.12 125.00-180.00   90
 10  \w     73.00 118.00   0.50    0.10    --   46.12 125.00  30.00   90
 11  \w   -173.00 -86.00   0.50    0.39    -- -100.00-113.00 138.00  174
 12  \w   -114.00 -27.00   0.50    0.39    -- -100.00  45.00  90.00  174
 13  \w     35.00 109.00   0.50    0.39    --  107.75 -94.00 -30.00  148
 14  \w     92.00 178.00   0.50    0.39    --  107.75  30.00 -30.00  172
 15  \w     33.00 122.00   0.50    0.39    --  107.75 -30.00 120.00  178
 16  \w     90.00 178.00   0.50    0.39    --  107.75  61.00 -60.00  176
 17  \w     35.00 117.00   0.50    0.39    --  107.75-125.00 120.00  164
 18  \w     23.00 110.00   0.50    0.10    --   46.12  77.00 150.00  174
 19  \w     23.00 118.00   0.50    0.10    --   46.12  77.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059127000
_diffrn_orient_matrix_UB_12      0.2198054000
_diffrn_orient_matrix_UB_13      0.0181881000
_diffrn_orient_matrix_UB_21      0.1512596000
_diffrn_orient_matrix_UB_22      0.0155529000
_diffrn_orient_matrix_UB_23      -0.0465479000
_diffrn_orient_matrix_UB_31      -0.0904303000
_diffrn_orient_matrix_UB_32      0.0403114000
_diffrn_orient_matrix_UB_33      -0.0811841000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9648
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.115
_diffrn_reflns_theta_min         5.475
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method ????
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.5063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1575
_reflns_number_total             1961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01018a2.cif
_cod_data_source_block           lj-1
_cod_depositor_comments
;Adding full bibliography for 7059575--7059582.cif.

 Adding full bibliography for 7059575--7059582.cif.
;
_cod_database_code               7059579
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.947
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C5(H5), C1(H1), C2(H2), C12(H12)
;
_shelx_res_checksum              37019
_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.810