M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal-Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites.
Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R.; Stück, David; Mason, Jarad A.; Nelson, Jocienne N.; Xiao, Dianne J.; Hulvey, Zeric; Gilmour, Elizabeth; FitzGerald, Stephen A.; Head-Gordon, Martin; Brown, Craig M.; Long, Jeffrey R.; Journal of the American Chemical Society 136 (2014) 12119–; doi:10.1021/ja506230r

data_4122440
_publ_section_title
;
 M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal-Organic Frameworks Exhibiting
 Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12119
_journal_paper_doi               10.1021/ja506230r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C4 H2.05 Co O3'
_chemical_formula_weight         157.04
_chemical_name_systematic        ' ?'
_space_group_IT_number           160
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_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_creation_date             2014-02-28T11:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-02-28T11:20  Initial CIF as created by GSAS2CIF'
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_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
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_cell_length_b                   25.8595
_cell_length_c                   6.7766(4)
_cell_volume                     3924.5(3)
_computing_structure_refinement  GSAS
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_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2014-02-28T11:20|P75H2|ZH|BT-1
_pd_calc_method                  'Rietveld Refinement'
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_pd_meas_2theta_range_max        166.24
_pd_meas_2theta_range_min        1.94
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_pd_phase_name
'from C:/gsas/data/Coprime/CO_PRIME_R3M_R.cif'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2769
_pd_proc_2theta_range_min        1.9769
_pd_proc_info_datetime           2014-02-28T11:20:10
_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:    1293.82     2:   -206.473     3:    107.047     4:    11.0083    
      5:    107.022     6:  -0.319005     7:    46.5769     8:    15.8340    
      9:    19.6901    10:  -0.781777    11:    10.5953    12:    2.99969    
;
_pd_proc_ls_peak_cutoff          0.00010
_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 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0212
_pd_proc_ls_prof_wR_expected     0.0260
_pd_proc_ls_prof_wR_factor       0.0253
_pd_proc_number_of_points        3287
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03547
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.061
_reflns_d_resolution_low         12.930
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             428
_cod_data_source_file            P7H2.cif
_cod_data_source_block           P75H2_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/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (35
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/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 (32
times).

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

 Adding full bibliography for 4122440--4122455.cif.
;
_cod_original_cell_volume        3924.50(27)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4122440
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000