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_4348957
_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         'C12 H10 Cd N2 O5'
_chemical_formula_structural     'C12 H10 Cd N2 O5'
_chemical_formula_sum            'C12 H10 Cd N2 O5'
_chemical_formula_weight         374.62
_chemical_name_systematic
;
Poly{[dimethylformamide(mu4-5-cyanoisophthalato-k2O,O':kO':kO'':kO''')
cadmium(II)]} 
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2n'
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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_data_reduction
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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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_correction_T_min  0.725
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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
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    1.967
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0161P)^2^+1.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.999
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_reflns_number_gt                3107
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_cod_data_source_file            ic6b01845_si_004.cif
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