Extending the Pore Size of Crystalline Metal Phosphonates toward the Mesoporous Regime by Isoreticular Synthesis
Michael T. Wharmby; John P. S. Mowat; Stephen P. Thompson; Paul A. Wright; Journal of the American Chemical Society 133 (2011) 1266–1269; doi:10.1021/ja1097995

data_4105603
_publ_contact_author_address
;
School of Chemistry,
University of St Andrews,
Purdie Building,
North Haugh,
St Andrews,
KY16 9ST,
UK
;
_publ_contact_author_email       paw2@st-andrews.ac.uk
_publ_contact_author_fax         '+44 (0)1334 463808'
_publ_contact_author_name        'Prof. Paul A. Wright'
_publ_contact_author_phone       '+44 (0)1334 463791'
_publ_section_title
;
 Extending the Pore Size of Crystalline Metal Phosphonates toward the
 Mesoporous Regime by Isoreticular Synthesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1266
_journal_page_last               1269
_journal_paper_doi               10.1021/ja1097995
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C6 Co N O4 P, 3.73(O)'
_chemical_formula_sum            'C6 Co N O7.73 P'
_chemical_formula_weight         299.64
_chemical_name_systematic        ' ?'
_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               'Michael T. Wharmby'
_audit_creation_date             2010-10-25T11:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-10-25T11:57  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                   41.28697(24)
_cell_length_b                   41.28697
_cell_length_c                   6.26296(7)
_cell_measurement_temperature    100
_cell_volume                     9245.63(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'I11, Diamond Light Source'
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825028
_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.
;
_exptl_crystal_density_diffrn    0.969
_pd_block_id                     2010-10-25T11:57|STA16CO-AP|MichaelWharmby|I11
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  violet
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        60.002
_pd_meas_2theta_range_min        0.962
_pd_phase_name
'from /home/michael/Documents/StAndrews/Analysis/PXRD/STA-16(Co)_AP'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        60.00814
_pd_proc_2theta_range_min        0.96814
_pd_proc_info_datetime           2010-10-25T11:57:23
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    170.346     2:    91.0807     3:    64.5816     4:    46.2620    
      5:    40.2904     6:    38.3445     7:    38.1149     8:    43.0525    
      9:    54.2043    10:    58.9242    11:    55.5831    12:    48.8267    
     13:    39.6423    14:    40.1276    15:    35.3644    16:    27.7853    
     17:    25.9588    18:    26.9612    19:    23.2850    20:    24.8881    
     21:    23.4842    22:    23.9954    23:    19.1547    24:    17.7771    
     25:    20.5076    26:    18.6989    27:    19.9682    28:    19.6197    
     29:    20.5080    30:    19.5980    31:    20.1011    32:    18.4628    
     33:    18.5165    34:    17.2513    35:    16.9472    36:    16.8560    
;
_pd_proc_ls_peak_cutoff          0.00080
_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 0.0008 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0338
_pd_proc_ls_prof_wR_expected     0.0071
_pd_proc_ls_prof_wR_factor       0.0467
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.225
_refine_ls_goodness_of_fit_all   6.72
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_restraints     49
_refine_ls_R_Fsqd_factor         0.05318
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.210
_reflns_d_resolution_low         20.643
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             1213
_cod_data_source_file            ja1097995_si_003.cif
_cod_data_source_block           STA16CO-AP_publ
_cod_original_cell_volume        9245.63(13)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4105603
_cod_database_fobs_code          4105603
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000