Hydrogen Storage in the Expanded Pore Metal‒Organic Frameworks M2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
Gygi, David; Bloch, Eric D.; Mason, Jarad A.; Hudson, Matthew R.; Gonzalez, Miguel I.; Siegelman, Rebecca L.; Darwish, Tamim A.; Queen, Wendy L.; Brown, Craig M.; Long, Jeffrey R.; Chemistry of Materials 28 (2016) 1128–; doi:10.1021/acs.chemmater.5b04538

data_4003227
_publ_section_title
;
 Hydrogen Storage in the Expanded Pore Metal--Organic Frameworks
 M2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1128
_journal_paper_doi               10.1021/acs.chemmater.5b04538
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C7 H D5.2 Fe O3'
_chemical_formula_weight         199.40
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32 2 1'
_audit_creation_date             2014-05-02T13:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-05-02T13:26  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            6
_cell_length_a                   21.823(4)
_cell_length_b                   21.823
_cell_length_c                   6.8695(22)
_cell_volume                     2833.2(10)
_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                     2014-05-02T13:26|FE_274D_1P5D2_R1||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                   Fe274D_1P5D2
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2706
_pd_proc_2theta_range_min        1.5206
_pd_proc_info_datetime           2014-05-02T13:26:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    924.144     2:   -473.283     3:    692.840     4:   -326.527    
      5:    496.974     6:   -287.017     7:    352.595     8:   -210.722    
      9:    222.569    10:   -155.596    11:    116.926    12:   -89.4949    
     13:    52.2262    14:   -48.8848    15:    27.7105    16:   -14.0399    
;
_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.
 #1(GU)   =    0.100 #2(GV)   = -361.078 #3(GW)   =  176.444
 #4(GP)   =   23.364 #5(LX)   =    0.000 #6(LY)   =  166.545
 #7(S/L)  =   0.0405 #8(H/L)  =   0.0394
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 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        0.0375
_pd_proc_ls_prof_wR_expected     0.0349
_pd_proc_ls_prof_wR_factor       0.0461
_pd_proc_number_of_points        3296
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05471
_refine_ls_shift/su_max          12.85
_refine_ls_shift/su_mean         2.28
_reflns_d_resolution_high        1.053
_reflns_d_resolution_low         18.899
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             954
_cod_data_source_file            cm5b04538_si_005.cif
_cod_data_source_block           FE_274D_1P5D2_R1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (28 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (55 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2833.1(11)
_cod_original_formula_sum        'C7 H D5.20 Fe O3'
_cod_database_code               4003227
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000