A rational design and green synthesis of 3D metal organic frameworks containing a rigid heterocyclic nitrogen-rich dicarboxylate: structural diversity, CO<sub>2</sub> sorption and selective sensing of 2,4,6-TNP in water.
Gogia, Alisha; Mandal, Sanjay K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2388–2398; doi:10.1039/c8dt04474k

data_7048551
_publ_section_title
;
 A rational design and green synthesis of 3D metal organic frameworks
 containing a rigid heterocyclic nitrogen-rich dicarboxylate: structural
 diversity, CO<sub>2</sub> sorption and selective sensing of 2,4,6-TNP in
 water.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2388
_journal_page_last               2398
_journal_paper_doi               10.1039/c8dt04474k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C14 H8 Cu N4 O4 S'
_chemical_formula_sum            'C14 H8 Cu N4 O4 S'
_chemical_formula_weight         391.84
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-11-10 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
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_diffrn_source                   'Sealed tube'
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_exptl_crystal_colour            blue
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
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_refine_ls_number_reflns         2726
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+2.5892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2592
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7048550--7048551.cif.'
_cod_original_cell_volume        2295.8(6)
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