Selective carbon dioxide sorption by a new breathing three-dimensional Zn-MOF with Lewis basic nitrogen-rich channels.
Kim, Hyun-Chul; Huh, Seong; Lee, Do Nam; Kim, Youngmee; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4820–4826; doi:10.1039/C7DT04134A

data_1549027
_publ_section_title
;
 Selective carbon dioxide sorption by a new breathing three-dimensional
 Zn-MOF with Lewis basic nitrogen-rich channels.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4820
_journal_page_last               4826
_journal_paper_doi               10.1039/C7DT04134A
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H30 N6 O8 Zn2'
_chemical_formula_weight         949.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-20 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                112.453(3)
_cell_angle_beta                 94.452(3)
_cell_angle_gamma                108.095(3)
_cell_formula_units_Z            2
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_cell_length_b                   14.8797(10)
_cell_length_c                   15.0461(10)
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_cell_measurement_theta_max      28.13
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_cell_volume                     2052.7(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.982
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.966
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_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 1997)'
_exptl_crystal_colour            colourless
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_refine_diff_density_max         2.112
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0840
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+16.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6206
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04134a2.cif
_cod_data_source_block           Zn-MOF2
_cod_depositor_comments
'Adding full bibliography for 1549026--1549027.cif.'
_cod_database_code               1549027
_shelx_estimated_absorpt_t_min   0.708
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_shelxl_version_number           2013-4
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