Carbon Dioxide Capture by a Metal-Organic Framework with Nitrogen-Rich Channels Based on Rationally Designed Triazole-Functionalized Tetraacid Organic Linker.
Seth, Saona; Savitha, Govardhan; Moorthy, Jarugu Narasimha; Inorganic chemistry 54 (2015) 6829–6835; doi:10.1021/acs.inorgchem.5b00722

data_4343605
_publ_section_title
;
 Carbon Dioxide Capture by a Metal-Organic Framework with Nitrogen-Rich
 Channels Based on Rationally Designed Triazole-Functionalized Tetraacid
 Organic Linker.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6829
_journal_page_last               6835
_journal_paper_doi               10.1021/acs.inorgchem.5b00722
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H26 Cd N12 O8'
_chemical_formula_sum            'C32 H26 Cd N12 O8'
_chemical_formula_weight         819.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_Hall           'C 2 -2c'
_space_group_name_H-M_alt        'C c c 2'
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
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_cell_length_c                   15.240(4)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0614
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.424
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 4343605.cif.'
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