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_1517472
_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            'C4 H Fe O3'
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_chemical_name_systematic        ' ?'
_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
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_audit_creation_date             2012-06-19T16:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-06-19T16:52  Initial CIF as created by GSAS2CIF'
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_cell_length_c                   6.85119(14)
_cell_measurement_temperature    10
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_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  echidna
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
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_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            green
_pd_block_id                     2012-06-19T16:52|FE||BT1
_pd_calc_method                  'Rietveld Refinement'
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_pd_meas_2theta_range_max        163.9503
_pd_meas_2theta_range_min        2.7503
_pd_meas_number_of_points        3225
_pd_phase_name                   'Fe-MOF74 Bare'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        163.7117
_pd_proc_2theta_range_min        2.5117
_pd_proc_info_datetime           2012-06-19T16:52:05
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    787.612     2:   -267.633     3:    64.1077     4:   -59.3625    
      5:    59.9648     6:   -37.9904     7:    13.5572     8:   -4.51053    
      9:   -2.14636    10:    7.12856    11:   0.928279    12:    2.21298    
;
_pd_proc_ls_peak_cutoff          0.00250
_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 0.0025 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
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_pd_proc_number_of_points        3225
_pd_spec_mounting                ' ?'
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06190
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_reflns_number_observed          0
_cod_data_source_file            c4sc02064b2.cif
_cod_data_source_block           FE_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 (24
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 (25
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        4041.30(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1517472
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000