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_4348959
_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         'C216 H120 N24 O128 Zn32, 12(C3 H7 N O)'
_chemical_formula_structural     'C216 H120 N24 O128 Zn32, 12(C3 H7 N O)'
_chemical_formula_sum            'C252 H204 N36 O140 Zn32'
_chemical_formula_weight         8068.95
_chemical_name_systematic
;
Poly{[tetracosaaquadodeca(mu4-5-cyanoisophtalato-kO:kO':kO'':kO''')
dodeca(mu-5-cyanoisophtalato-kO:kO'')octa(mu4-oxide)dotriacontazinc(II)]
dodecakis(dimethylformamide)}
;
_space_group_crystal_system      cubic
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_space_group_name_Hall           '-F 2 2 3'
_space_group_name_H-M_alt        'F m -3'
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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_ambient_temperature      100(2)
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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'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1145
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.751
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             15872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_platon_squeeze_details
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_refine_diff_density_max         0.783
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_refine_ls_goodness_of_fit_ref   0.947
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_refine_ls_number_reflns         1665
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.941
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_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1053
_reflns_number_total             1665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01845_si_007.cif
_cod_data_source_block           Compound6
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_cod_database_code               4348959
_shelxl_version_number           2014-3
_shelx_res_checksum              90753
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