Constraining and Tuning the Coordination Geometry of a Lanthanide Ion in Metal-Organic Frameworks: Approach toward a Single-Molecule Magnet.
Liu, Ke; Li, Huanhuan; Zhang, Xuejing; Shi, Wei; Cheng, Peng; Inorganic chemistry 54 (2015) 10224–10231; doi:10.1021/acs.inorgchem.5b01356

data_1540020
_publ_section_title
;
 Constraining and Tuning the Coordination Geometry of a Lanthanide Ion in
 Metal-Organic Frameworks: Approach toward a Single-Molecule Magnet.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10224
_journal_page_last               10231
_journal_paper_doi               10.1021/acs.inorgchem.5b01356
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C24 H20 Dy2 N2 O17'
_chemical_formula_sum            'C24 H20 Dy2 N2 O17'
_chemical_formula_weight         933.42
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
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_symmetry_cell_setting           orthorhombic
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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_cell_length_c                   15.3462(5)
_cell_measurement_temperature    293(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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CrysAlisPro, Agilent Technologies,
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(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2668
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_reflns_threshold_expression     >2sigma(I)
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'Adding full bibliography for 1540018--1540020.cif.'
_cod_database_code               1540020
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Rotating group:
C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H7)
;