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_7018279
_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/Diamond-i11-2010/JM-DATA/MIL-53-
JMEX256/350C/Fe-M
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2011-09-07T20:29
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-09-07T20:29 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 113.5427(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.50501(26)
_cell_length_b                   6.63008(7)
_cell_length_c                   7.27431(20)
_cell_measurement_temperature    623
_cell_volume                     950.84(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      623
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825
_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                     2011-09-07T20:29|623K|jpsm|I11
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
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_pd_meas_2theta_range_min        0.962
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_pd_phase_name
'from C:/GSASSoln/Diamond-i11-2010/JM-DATA/MIL-53-JMEX256/350C/Fe-M'
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        75.04613
_pd_proc_2theta_range_min        0.968135
_pd_proc_info_datetime           2011-09-07T20:29:57
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 36.4543 2: 33.5418 3: 30.5000 4: 30.8521
5: 38.0161 6: 45.4017 7: 62.0788 8: 63.8913
9: 57.9179 10: 44.3113 11: 35.5427 12: 29.1875
13: 28.5665 14: 24.2315 15: 23.7185 16: 19.0245
17: 18.4713 18: 20.7427 19: 19.1670 20: 21.7900
21: 19.0404 22: 18.8322 23: 19.3911 24: 19.8200
25: 20.2952 26: 20.6734 27: 20.8593 28: 20.0638
29: 20.5978 30: 20.6267 31: 20.7774 32: 19.9372
33: 20.5151 34: 19.7540 35: 20.0146 36: 18.6888
;
_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        0.0409
_pd_proc_ls_prof_wR_expected     0.0109
_pd_proc_ls_prof_wR_factor       0.0538
_pd_proc_number_of_points        37040
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_restraints     28
_refine_ls_R_Fsqd_factor         0.10722
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.207
_reflns_d_resolution_low         9.857
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -6
_reflns_number_total             283
_cod_data_source_file            c1dt11729g.txt
_cod_data_source_block           623K_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 (24
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 (26 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        950.839(26)
_cod_database_code               7018279
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000