Two Analogous Polyhedron-Based MOFs with High Density of Lewis Basic Sites and Open Metal Sites: Significant CO2 Capture and Gas Selectivity Performance.
Liu, Bing; Yao, Shuo; Liu, Xinyao; Li, Xu; Krishna, Rajamani; Li, Guanghua; Huo, Qisheng; Liu, Yunling; ACS applied materials & interfaces 9 (2017) 32820–32828; doi:10.1021/acsami.7b10795

data_4514204
_publ_section_title
;
 Two Analogous Polyhedron-Based MOFs with High Density of Lewis Basic
 Sites and Open Metal Sites: Significant CO2 Capture and Gas Selectivity
 Performance.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              32820
_journal_page_last               32828
_journal_paper_doi               10.1021/acsami.7b10795
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C70 H83 Cu6 N13 O42'
_chemical_formula_sum            'C70 H83 Cu6 N13 O42'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 4 2n'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.13
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_cell_volume                     29180(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       31
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_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            186518
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_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.920
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_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8832
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_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.689
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13240
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+15.3112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                9361
_reflns_number_total             13240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b10795_si_003.cif
_cod_data_source_block           JLU-Liu47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514203--4514204.cif.
;
_cod_original_cell_volume        29180(8)
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               4514204
_platon_squeeze_void_probe_radius 1.20