A multifunctional and recyclable terbium(iii) coordination polymer: displaying highly selective and sensitive detection of Fe<sup>3+</sup> and Cr<sup>VI</sup> anions, and picric acid in aqueous media.
Yang, Yang; Song, Xuerui; Xu, Cong; Wang, Yingzhe; Zhang, Guolin; Liu, Weisheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11077–11083; doi:10.1039/c8dt02430h

data_7047084
_publ_section_title
;
 A multifunctional and recyclable terbium(iii) coordination polymer:
 displaying highly selective and sensitive detection of Fe<sup>3+</sup>
 and Cr<sup>VI</sup> anions, and picric acid in aqueous media.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11077
_journal_page_last               11083
_journal_paper_doi               10.1039/c8dt02430h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H22 N4 O8 Tb, N O3'
_chemical_formula_sum            'C34 H22 N5 O11 Tb'
_chemical_formula_weight         835.49
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.717(10)
_cell_angle_beta                 102.283(11)
_cell_angle_gamma                92.021(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5191(14)
_cell_length_b                   11.2198(14)
_cell_length_c                   13.7378(16)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      26.2860
_cell_measurement_theta_min      3.6170
_cell_volume                     1580.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   -2.00   25.00   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000  -60.0000 18

  2 omega  -10.00   26.00   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000 -180.0000 24

  3 omega   75.00  102.00   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000   30.0000 18

  4 omega   -1.00   90.50   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000 -180.0000 61

  5 omega  -35.00   92.50   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000    0.0000 85

  6 omega  -48.00   46.50   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -57.0000   30.0000 63
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0415368000
_diffrn_orient_matrix_UB_12      0.0320324000
_diffrn_orient_matrix_UB_13      0.0410595000
_diffrn_orient_matrix_UB_21      0.0051158000
_diffrn_orient_matrix_UB_22      -0.0523751000
_diffrn_orient_matrix_UB_23      0.0272682000
_diffrn_orient_matrix_UB_31      0.0549687000
_diffrn_orient_matrix_UB_32      -0.0156398000
_diffrn_orient_matrix_UB_33      -0.0192774000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10615
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                5112
_reflns_number_total             6181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02430h2.cif
_cod_data_source_block           l7_30-sr
_cod_depositor_comments          'Adding full bibliography for 7047084.cif.'
_cod_database_code               7047084
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4B) \\sim
Ueq, Uanis(C3B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Fixed Sof: C3(0.6) H3(0.6) C5(0.6) H5(0.6) C4(0.6) H4(0.6) C5B(0.4) H5B(0.4)
 C4B(0.4) H4B(0.4) C3B(0.4) H3B(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C10(H10), C7(H7), C16(H16), C14(H14), C8(H8), C15(H15),
 C3(H3), C5(H5), C4(H4), C24(H24), C20(H20), C21(H21), C22(H22), C27(H27),
 C26(H26), C25(H25), C31(H31), C29(H29), C32(H32), C33(H33), C5B(H5B), C4B(H4B),
  C3B(H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'