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_7018276
_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-LT/Geomopt/p2c.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             2011-09-07T20:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-09-07T20:45 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.9584(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.29839(17)
_cell_length_b                   7.33083(8)
_cell_length_c                   11.69125(15)
_cell_measurement_temperature    100
_cell_volume                     1680.75(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_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                     2011-09-07T20:45|100K|jpsm|i11
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        60.001
_pd_meas_2theta_range_min        0.961
_pd_phase_name
'from C:/GSASSoln/MIL-53(Sc)/JMEX256-LT/Geomopt/p2c.cif'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        60.0067
_pd_proc_2theta_range_min        0.9667
_pd_proc_info_datetime           2011-09-07T20:45:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 198.106 2: 185.867 3: 168.110 4: 199.426
5: 219.999 6: 305.428 7: 332.348 8: 294.083
9: 236.819 10: 172.639 11: 172.373 12: 145.764
13: 133.157 14: 117.889 15: 107.139 16: 114.265
17: 108.312 18: 121.062 19: 114.903 20: 109.060
21: 114.785 22: 114.637 23: 118.746 24: 117.231
25: 118.197 26: 119.131 27: 118.791 28: 115.647
29: 117.542 30: 113.127 31: 115.218 32: 110.920
33: 98.4711 34: 90.6703 35: 82.9262 36: 79.7432
;
_pd_proc_ls_peak_cutoff          0.00200
_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 0.0020 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     0.0062
_pd_proc_ls_prof_wR_factor       0.0470
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   7.68
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_restraints     35
_refine_ls_R_Fsqd_factor         0.08622
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         9.805
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             1399
_cod_data_source_file            c1dt11729g.txt
_cod_data_source_block           100K_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 (78
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        1680.752(29)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7018276
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000