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_4108703
_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 O6.94 P'
_chemical_formula_weight         250.65
_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             2008-04-23T12:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-04-23T12:58  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                   27.83424(11)
_cell_length_b                   27.83424
_cell_length_c                   6.242081(26)
_cell_volume                     4188.12(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                     2008-04-23T12:58|STA12-AS-PREPARED|stuart|id31
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  green
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        47.979
_pd_meas_2theta_range_min        0.003
_pd_phase_name
'from F:/University/GSAS WORK/sta12as/sta12as.CIF'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        47.98292
_pd_proc_2theta_range_min        0.006917
_pd_proc_info_datetime           2008-04-23T12:58:13
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1675.98     2:    1228.77     3:    963.592     4:    985.606    
      5:    871.432     6:    905.787     7:    1002.19     8:    1268.55    
      9:    1546.94    10:    1503.47    11:    1237.19    12:    1004.90    
     13:    928.344    14:    703.348    15:    679.310    16:    644.830    
     17:    575.126    18:    542.959    19:    513.924    20:    530.638    
     21:    528.073    22:    521.907    23:    468.409    24:    484.062    
     25:    460.735    26:    467.600    27:    511.815    28:    517.018    
     29:    492.538    30:    550.055    31:    557.242    32:    522.879    
     33:    556.078    34:    519.930    35:    482.865    36:    502.097    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0411
_pd_proc_ls_prof_wR_expected     0.0244
_pd_proc_ls_prof_wR_factor       0.0596
_refine_ls_goodness_of_fit_all   2.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07533
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.233
_reflns_d_resolution_low         13.917
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             521
_cod_data_source_file            ja804936z_si_002.cif
_cod_data_source_block           STA12-AS-PREPARED_publ
_cod_original_cell_volume        4188.116(24)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4108703
_cod_database_fobs_code          4108703
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000