Different Effect in the Selective Detection of Aniline and Fe3+ by Lanthanide-Based Coordination Polymers Containing Multiple Reactive Sites
Liu, Xinfang; Du, Liyong; Li, Rongfang; Ma, Ningning; You, Mengdi; Feng, Xun; CrystEngComm  (2020) –; doi:10.1039/D0CE00238K

data_7240116
_publ_section_title
;
 Different Effect in the Selective Detection of Aniline and Fe3+ by
 Lanthanide-Based Coordination Polymers Containing Multiple Reactive Sites
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00238K
_journal_year                    2020
_chemical_formula_moiety         'C14 H14 N O10 Tb, H2 O'
_chemical_formula_sum            'C14 H16 N O11 Tb'
_chemical_formula_weight         533.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-11-01 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.000(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4886(7)
_cell_length_b                   14.0071(6)
_cell_length_c                   10.8593(6)
_cell_measurement_reflns_used    6949
_cell_measurement_temperature    287.86(10)
_cell_measurement_theta_max      28.5520
_cell_measurement_theta_min      4.0210
_cell_volume                     1735.38(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.86(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_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     11.00  83.00   1.00    4.67    --   16.78  57.00  60.00   72
  2  \w    -20.00   6.00   1.00    4.67    --  -15.84 -77.00  60.00   26
  3  \w    -46.00  86.00   1.00    4.67    --   16.78   0.00-150.00  132
  4  \w    -62.00 -20.00   1.00    4.67    --  -15.84 112.00 -87.00   42
  5  \w    -80.00   6.00   1.00    4.67    --  -15.84 -77.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296433000
_diffrn_orient_matrix_UB_12      0.0347361000
_diffrn_orient_matrix_UB_13      -0.0220050000
_diffrn_orient_matrix_UB_21      -0.0390357000
_diffrn_orient_matrix_UB_22      0.0356253000
_diffrn_orient_matrix_UB_23      0.0035000000
_diffrn_orient_matrix_UB_31      0.0382837000
_diffrn_orient_matrix_UB_32      0.0093794000
_diffrn_orient_matrix_UB_33      0.0679552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+2.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3596
_reflns_number_total             4082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00238k2.cif
_cod_data_source_block           lxf-tb-l6_sq
_cod_original_cell_volume        1735.38(17)
_cod_database_code               7240116
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.523
_shelx_estimated_absorpt_t_min   0.477
_reflns_odcompleteness_completeness 99.73
_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 O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Free rotating group:
 O11(H11A,H11B)
2.c Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.819
_oxdiff_exptl_absorpt_empirical_full_min 0.791