Controlling interpenetration for tuning porosity and luminescence properties of flexible MOFs based on biphenyl-4,4′-dicarboxylic acid
Fernández, Belén; Beobide, Garikoitz; Sánchez, Ignacio; Carrasco-Marín, Francisco; Seco, José M.; Calahorro, Antonio J.; Cepeda, Javier; Rodríguez-Diéguez, Antonio; CrystEngComm 18 (2016) 1282–; doi:10.1039/C5CE02036K

data_7223866
_publ_section_title
;
 Controlling interpenetration for tuning porosity and luminescence
 properties of flexible MOFs based on biphenyl-4,4&#x2032;-dicarboxylic
 acid
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1282
_journal_paper_doi               10.1039/C5CE02036K
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H33 N O15 Zn4, 7(C3 H7 N O), 3(H2O)'
_chemical_formula_structural     'C31 H33 N O15 Zn4, 7(C3 H7 N O), 3(H2O)'
_chemical_formula_sum            'C66 H88 N8 O25 Zn4'
_chemical_formula_weight         1655.00
_chemical_name_systematic
Poly{[diaquatris(mu4-biphenyl-4,4'-dicarboxylato-kO:kO':kO'':kO''')dimethylformamide(mu4-oxo)tetrazinc(II)]heptakisdimethylformamidetrihydrate}
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
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_audit_update_record
;
2015-12-11 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
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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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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_laue_measured_fraction_full 0.436
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.955
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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    1.079
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3440
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.801
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4128
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1209P)^2^+29.2136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3788
_reflns_number_total             4128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02036k2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7223863--7223866.cif.'
_cod_original_sg_symbol_H-M      'P nnm'
_cod_database_code               7223866
_shelxl_version_number           2014-3
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