Comprehensive study of carbon dioxide adsorption in the metal‒organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.; Mason, Jarad A.; Gonzalez, Miguel I.; Lee, Jason S.; Gygi, David; Howe, Joshua D.; Lee, Kyuho; Darwish, Tamim A.; James, Michael; Peterson, Vanessa K.; Teat, Simon J.; Smit, Berend; Neaton, Jeffrey B.; Long, Jeffrey R.; Brown, Craig M.; Chem. Sci. 5 (2014) 4569–; doi:10.1039/C4SC02064B

data_1517479
_publ_section_title
;
 Comprehensive study of carbon dioxide adsorption in the metal--organic
 frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4569
_journal_paper_doi               10.1039/C4SC02064B
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C5.14 Cu O5.27'
_chemical_formula_weight         209.55
_chemical_name_systematic        ' ?'
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_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
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_audit_creation_date             2014-05-09T11:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-05-09T11:20  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
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_cell_length_c                   6.27846(10)
_cell_measurement_temperature    150
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_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      150
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.72959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2014-05-09T11:20|954T_COPY|MH|17BMB
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_pd_meas_2theta_range_min        2.0
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_pd_phase_name                   'from C:/gsas/data/APS/Mg600/MG-B.EXP'
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_pd_proc_info_datetime           2014-05-09T11:20:40
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    155.671     2:   -82.7189     3:    35.9389     4:   -3.29598    
      5:    12.4401     6:   -15.8140     7:    15.4622     8:   -3.47978    
      9:   -1.19579    10:    3.97688    11:   -1.28627    12:  -0.482381    
     13:   -1.05131    14:    3.11656    15:   -4.86387    16:    6.77701    
     17:   -2.72224    18:  -0.569663    19:    2.71372    20:   -1.28573    
     21:    2.25780    22:  -0.693057    23:    1.59932    24:   -1.44108    
;
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_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0000 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0442
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_pd_spec_mounting                ' ?'
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_reflns_d_resolution_low         12.949
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_reflns_limit_h_min              0
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_reflns_limit_k_min              -11
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
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_cod_data_source_file            c4sc02064b2.cif
_cod_data_source_block           954T_COPY_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (82
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (35
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517465--1517482.cif.
;
_cod_original_cell_volume        3646.76(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1517479
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000