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_1517465
_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            'C4.35 H Fe O3.7'
_chemical_formula_weight         168.32
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2014-01-16T14:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-01-16T14:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   26.0349(5)
_cell_length_b                   26.0349
_cell_length_c                   6.85076(18)
_cell_measurement_temperature    10
_cell_volume                     4021.44(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  echidna
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.4388
_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.
;
_exptl_crystal_colour            green
_pd_block_id                     2014-01-16T14:44|CO2_SLOW_FREECO|1_38|bt1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        163.9508
_pd_meas_2theta_range_min        2.7508
_pd_meas_number_of_points        3225
_pd_phase_name                   'MOF74-Fe CO2'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        163.6945
_pd_proc_2theta_range_min        2.4945
_pd_proc_info_datetime           2014-01-16T14:44:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    487.402     2:   -146.672     3:    17.6085     4:   0.366117    
      5:    25.0784     6:    1.96398     7:    3.99271     8:    12.1676    
      9:    3.31369    10:    8.16748    
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0307
_pd_proc_ls_prof_wR_expected     0.0227
_pd_proc_ls_prof_wR_factor       0.0399
_pd_proc_number_of_points        3225
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_restraints     3
_refine_ls_R_Fsqd_factor         0.06385
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.233
_reflns_d_resolution_low         13.017
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             502
_cod_data_source_file            c4sc02064b2.cif
_cod_data_source_block           CO2_SLOW_FREECO_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 (40
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 (36
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        4021.42(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C4.35 H Fe O3.70'
_cod_database_code               1517465
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000