Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
Seco, Jose M.; Oyarzabal, Itziar; Pérez-Yáñez, Sonia; Cepeda, Javier; Rodríguez-Diéguez, Antonio; Inorganic chemistry 55 (2016) 11230–11248; doi:10.1021/acs.inorgchem.6b01845

data_4348952
_publ_contact_author
;
Javier Cepeda Ruiz. Departamento de Quimica Aplicada, 
Facultad de Quimica, Universidad del Pais Vasco, UPV/EHU,  
Paseo Manuel de Lardizabal, 3, E-20018, Donostia, Spain
;
_publ_section_title
;
 Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers
 as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11230
_journal_page_last               11248
_journal_paper_doi               10.1021/acs.inorgchem.6b01845
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C104 H98 Gd6 N18 O47, 3 (C3 H7 N O), 3 (H2 O)'
_chemical_formula_structural
'C104 H98 Gd6 N18 O47, 3 (C3 H7 N O), 3 (H2 O)'
_chemical_formula_sum            'C113 H125 Gd6 N21 O53'
_chemical_formula_weight         3568.81
_chemical_name_systematic
;
Poly{[aquapentakis(mu3-5-cyanoisophtalato-kO:kO':k2O'',O''')
tris(mu4-5-cyanoisophtalato-kO:kO':kO'':kO''')
di(mu-formate-k2O,O':kO')
decakis(dimethylformamide)hexagadolinium(III)]
tris(dimethylformamide) trihydrate} 
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
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_diffrn_measurement_device_type  'Bruker Venture'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_min         2.262
_diffrn_standards_decay_%        0
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
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_exptl_crystal_F_000             14064
_exptl_crystal_size_max          0.15
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_refine_diff_density_max         1.668
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         22557
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+207.3101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12214
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_cod_database_code               4348952
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_shelx_res_checksum              96102