Effective CO<sub>2</sub> and CO Separation Using [M<sub>2</sub>(DOBDC)] (M = Mg, Co, Ni) with Unsaturated Metal Sites and Excavation of Their Adsorption Sites.
Kim, Hyunuk; Sohail, Muhammad; Yim, Kanghoon; Park, Young Cheol; Chun, Dong Hyuk; Kim, Hak Joo; Han, Seong Ok; Moon, Jong-Ho; ACS applied materials & interfaces 11 (2019) 7014–7021; doi:10.1021/acsami.8b20450

data_4514555
_publ_section_title
;
 Effective CO<sub>2</sub> and CO Separation Using [M<sub>2</sub>(DOBDC)]
 (M = Mg, Co, Ni) with Unsaturated Metal Sites and Excavation of Their
 Adsorption Sites.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              7014
_journal_page_last               7021
_journal_paper_doi               10.1021/acsami.8b20450
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C5.98 H Ni O4.98'
_chemical_formula_weight         211.22
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                120
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_cell_length_b                   26.150(4)
_cell_length_c                   6.7210(13)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      0.63
_cell_volume                     3980.2(12)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 4 (Putz & Brandenburg, 2014)'
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_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.865
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_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.979
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_diffrn_source                   'PLSII 2D bending magnet'
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_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   empirical
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'HKL3000sm Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
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_exptl_crystal_size_max          0.040
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_number_reflns         3117
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_refine_ls_R_factor_all          0.0701
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1533P)^2^+11.9581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2853
_reflns_number_total             3117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b20450_si_010.cif
_cod_data_source_block           r-3_tw
_cod_original_cell_volume        3980.1(14)
_cod_database_code               4514555
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              92933
_shelx_hkl_checksum              14220