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_4122451
_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 H D5.77 Ni O3'
_chemical_formula_weight         167.37
_chemical_name_systematic        ' ?'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_creation_date             2013-06-06T17:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-06-06T17:55  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                   25.802(5)
_cell_length_b                   25.802
_cell_length_c                   6.7613(17)
_cell_volume                     3898.2(12)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.078
_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                     2013-06-06T17:55|NI_PRIME_3P0_D2_R||BT1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        1.5
_pd_meas_number_of_points        3296
_pd_phase_name                   Ni_dobdc_prime_3.0_D2
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.3019
_pd_proc_2theta_range_min        1.5519
_pd_proc_info_datetime           2013-06-06T17:55:36
_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:    583.992     2:   -134.041     3:    92.2810     4:   -11.3396    
      5:    57.8953     6:   -12.7695     7:    43.9836     8:   -15.8905    
      9:    19.1615    10:   0.544936    11:    2.86660    12:  -0.473943    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0384
_pd_proc_ls_prof_wR_expected     0.0378
_pd_proc_ls_prof_wR_factor       0.0464
_pd_proc_number_of_points        3296
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_restraints     16
_refine_ls_R_Fsqd_factor         0.13436
_refine_ls_shift/su_max          4.39
_refine_ls_shift/su_mean         0.68
_reflns_d_resolution_high        1.059
_reflns_d_resolution_low         12.901
_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             427
_cod_data_source_file            NI_PRIME_3P0_D2_R.cif
_cod_data_source_block           NI_PRIME_3P0_D2_R_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 (38
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 (26
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        3898.1(13)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4122451
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000