Structural Transformations and Adsorption of Fuel-Related Gases of a Structurally Responsive Nickel Phosphonate Metal-Organic Framework, Ni-STA-12
Stuart R. Miller; Gordon M. Pearce; Paul A. Wright; Francesca Bonino; Sachin Chavan; Silvia Bordiga; Irene Margiolaki; Nathalie Guillou; Gérard Férey; Sandrine Bourrelly; Philip L. Llewellyn; Journal of the American Chemical Society 130 (2008) 15967–15981; doi:10.1021/ja804936z

data_4108704
_publ_section_title
;
 Structural Transformations and Adsorption of Fuel-Related Gases of a
 Structurally Responsive Nickel Phosphonate Metal-Organic Framework,
 Ni-STA-12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15967
_journal_page_last               15981
_journal_paper_doi               10.1021/ja804936z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C3 N Ni O4 P'
_chemical_formula_weight         203.71
_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_author_name               stuart
_audit_creation_date             2008-04-23T12:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-04-23T12:52  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                   27.91436(12)
_cell_length_b                   27.91436
_cell_length_c                   6.165502(21)
_cell_volume                     4160.59(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8002
_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                     2008-04-23T12:52|STA12UNDERVACUUM|stuart|ID31
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  green
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        47.982
_pd_meas_2theta_range_min        0.003
_pd_phase_name
'from E:/University/GSAS WORK/STA12-dehyd-50/STA12-nonMedehyd50.CIF'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        47.97459
_pd_proc_2theta_range_min        -0.004411
_pd_proc_info_datetime           2008-04-23T12:52:45
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1864.53     2:    2830.80     3:    1612.25     4:    1175.82    
      5:    1502.93     6:    1065.34     7:    1217.91     8:    1381.28    
      9:    1719.88    10:    2113.82    11:    2206.31    12:    1771.76    
     13:    1441.48    14:    1169.88    15:    978.935    16:    932.000    
     17:    788.248    18:    834.488    19:    697.987    20:    688.366    
     21:    627.511    22:    627.847    23:    633.659    24:    676.383    
     25:    598.453    26:    633.471    27:    629.162    28:    623.157    
     29:    665.115    30:    672.012    31:    708.426    32:    730.220    
     33:    829.257    34:    772.828    35:    767.379    36:    837.042    
;
_pd_proc_ls_peak_cutoff          0.01000
_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 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0547
_pd_proc_ls_prof_wR_expected     0.0189
_pd_proc_ls_prof_wR_factor       0.0782
_refine_ls_goodness_of_fit_all   4.14
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06400
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.332
_reflns_d_resolution_low         13.957
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             416
_cod_data_source_file            ja804936z_si_003.cif
_cod_data_source_block           STA12UNDERVACUUM_publ
_cod_original_cell_volume        4160.585(23)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4108704
_cod_database_fobs_code          4108704
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000