A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO(2) adsorption.
Mowat, John P. S.; Seymour, Valerie R.; Griffin, John M.; Thompson, Stephen P.; Slawin, Alexandra M. Z.; Fairen-Jimenez, David; Düren, Tina; Ashbrook, Sharon E.; Wright, Paul A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3937–3941; doi:10.1039/c1dt11729g

data_7018277
_publ_section_title
;
 A novel structural form of MIL-53 observed for the scandium analogue and
 its response to temperature variation and CO(2) adsorption.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3937
_journal_page_last               3941
_journal_paper_doi               10.1039/c1dt11729g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C8 O5 Sc'
_chemical_formula_weight         221.04
_chemical_name_common
'from C:/GSASSoln/MIL-53(Sc)/JMEX256/RT/Rebin/P21CNEW1F.cif'
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-09-07T20:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-09-07T20:21 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.2058(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.32979(19)
_cell_length_b                   7.32576(8)
_cell_length_c                   11.83829(16)
_cell_measurement_temperature    298
_cell_volume                     1701.36(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_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.
;
_pd_block_id                     2011-09-07T20:21|298K|JPSM|I11
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        149.99701
_pd_meas_2theta_range_min        0.962
_pd_meas_number_of_points        29808
_pd_phase_name
'from C:/GSASSoln/MIL-53(Sc)/JMEX256/RT/Rebin/P21CNEW1F.cif'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        150.00377
_pd_proc_2theta_range_min        0.96877
_pd_proc_info_datetime           2011-09-07T20:21:57
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 78.9722 2: 79.2729 3: 64.8986 4: 80.1455
5: 80.2982 6: 108.738 7: 136.607 8: 140.002
9: 127.343 10: 98.0676 11: 77.9252 12: 64.7886
13: 59.6771 14: 49.4836 15: 48.7388 16: 42.1868
17: 39.7367 18: 41.1836 19: 40.0763 20: 41.4494
21: 42.1264 22: 39.0258 23: 40.0383 24: 42.1301
25: 41.8449 26: 42.7051 27: 42.7083 28: 43.9318
29: 42.2198 30: 43.9696 31: 43.2586 32: 42.5459
33: 43.3402 34: 42.7592 35: 42.5044 36: 42.6773
;
_pd_proc_ls_peak_cutoff          0.00400
_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 0.0040 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0347
_pd_proc_ls_prof_wR_expected     0.0068
_pd_proc_ls_prof_wR_factor       0.0449
_pd_proc_number_of_points        29808
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   6.73
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_restraints     42
_refine_ls_R_Fsqd_factor         0.05419
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.206
_reflns_d_resolution_low         9.809
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_total             1009
_cod_data_source_file            c1dt11729g.txt
_cod_data_source_block           298K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (72 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1701.365(34)
_cod_database_code               7018277
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000