Two luminescent lanthanide(iii) metal-organic frameworks as chemosensors for high-efficiency recognition of Cr(vi) anions in aqueous solution.
Zou, Ji-Yong; Li, Ling; You, Sheng-Yong; Liu, Yue-Wei; Cui, Hong-Min; Cui, Jian-Zhong; Zhang, Shao-Wei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15694–15702; doi:10.1039/c8dt03050b

data_7047391
_publ_section_title
;
 Two luminescent lanthanide(iii) metal-organic frameworks as chemosensors
 for high-efficiency recognition of Cr(vi) anions in aqueous solution.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15694
_journal_page_last               15702
_journal_paper_doi               10.1039/c8dt03050b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C96 H56 N4 O74 Tb8), 2(C2 H8 N)'
_chemical_formula_sum            'C52 H44 N4 O37 Tb4'
_chemical_formula_weight         1952.59
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-08-20 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.844(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0774(2)
_cell_length_b                   25.9711(5)
_cell_length_c                   13.9493(3)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3840
_cell_measurement_theta_min      3.6610
_cell_volume                     3193.02(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10196
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.994
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_min         4.717
_exptl_absorpt_coefficient_mu    22.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.814
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     1280
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0967P)^2^+8.6821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4713
_reflns_number_total             5525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03050b2.cif
_cod_data_source_block           Tb4
_cod_depositor_comments
'Adding full bibliography for 7047390--7047391.cif.'
_cod_original_cell_volume        3193.01(12)
_cod_database_code               7047391
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.116
_shelx_estimated_absorpt_t_min   0.108
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-N1
 1.48 with sigma of 0.02
 C28A-N1
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C28A \\sim O1 \\sim O2 \\sim O3 \\sim O4
\\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12
\\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O16A \\sim O17 \\sim O17A \\sim
O18 \\sim O19: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C28) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(O12) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C28) = Uanis(C28A)
4. Others
 Sof(O16A)=Sof(O17A)=1-FVAR(1)
 Sof(O16)=Sof(O17)=FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Fixed Sof: C20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5)
5.a Riding coordinates:
 C21(H21), C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C16(H16), C26(H26)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C28A(H28D,H28E,H28F)
;
_olex2_submission_special_instructions 'No special instructions were received'