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_4108705
_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 O3 P'
_chemical_formula_weight         187.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_author_name               'Stuart Miller'
_audit_creation_date             2008-08-26T15:18
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-08-26T15:18  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                112.5721(7)
_cell_angle_beta                 95.7025(11)
_cell_angle_gamma                96.4950(11)
_cell_formula_units_Z            6
_cell_length_a                   6.03475(5)
_cell_length_b                   14.91565(22)
_cell_length_c                   16.15721(21)
_cell_volume                     1318.06(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_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
2008-08-26T15:18|STA12-FULLY-DEHYDRAT|stuart|id31
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  brown
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        47.976
_pd_meas_2theta_range_min        0.003
_pd_phase_name
'from C:/Documents and Settings/Stuart Miller/Desktop/GSAS work STA'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        47.97721
_pd_proc_2theta_range_min        0.004205
_pd_proc_info_datetime           2008-08-26T15:18:09
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1494.49     2:    1450.04     3:    891.383     4:    974.677    
      5:    899.123     6:    797.137     7:    909.345     8:    1056.80    
      9:    1282.86    10:    1497.79    11:    1378.38    12:    1120.24    
     13:    864.023    14:    693.993    15:    662.157    16:    604.079    
     17:    567.992    18:    568.116    19:    517.323    20:    464.060    
     21:    428.675    22:    442.263    23:    435.312    24:    453.712    
     25:    431.634    26:    412.902    27:    417.383    28:    458.845    
     29:    481.609    30:    477.847    31:    493.061    32:    569.924    
     33:    558.894    34:    615.417    35:    532.775    36:    542.700    
;
_pd_proc_ls_peak_cutoff          0.00500
_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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0512
_pd_proc_ls_prof_wR_expected     0.0232
_pd_proc_ls_prof_wR_factor       0.0694
_refine_ls_goodness_of_fit_all   3.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.07196
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.334
_reflns_d_resolution_low         14.738
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              -12
_reflns_number_total             1175
_cod_data_source_file            ja804936z_si_004.cif
_cod_data_source_block           STA12-FULLY-DEHYDRAT_publ
_cod_original_cell_volume        1318.063(28)
_cod_database_code               4108705
_cod_database_fobs_code          4108705
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000