Contradistinct Thermoresponsive Behavior of Isostructural MIL-53 Type Metal‒Organic Frameworks by Modifying the Framework Inorganic Anion
Nanthamathee, Chompoonoot; Ling, Sanliang; Slater, Ben; Attfield, Martin P.; Chemistry of Materials  (2014) 141223143002002–; doi:10.1021/cm503311x

data_4002123
_publ_section_title
;
 Contradistinct Thermoresponsive Behavior of Isostructural MIL-53 Type
 Metal--Organic Frameworks by Modifying the Framework Inorganic Anion
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              141223143002002
_journal_paper_doi               10.1021/cm503311x
_journal_year                    2014
_chemical_formula_sum            'C8 Al F O4'
_chemical_formula_weight         206.06
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_date             2014-08-28T12:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-08-28T12:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.56509(13)
_cell_length_b                   16.3991(4)
_cell_length_c                   13.1951(5)
_cell_volume                     1420.61(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.827154
_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                     2014-08-28T12:44|200K||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        150.01401
_pd_meas_2theta_range_min        0.002
_pd_meas_number_of_points        37504
_pd_phase_name                   290K
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        150.06905
_pd_proc_2theta_range_min        0.05704
_pd_proc_info_datetime           2014-08-28T12:44:39
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  2 terms.
 Shifted Chebyshev function of 1st kind
      1:    0.00000     2:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.00050
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  18 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   1.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0800
_pd_proc_ls_prof_wR_expected     0.0453
_pd_proc_ls_prof_wR_factor       0.1056
_pd_proc_number_of_points        37504
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.29718
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         8.200
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             302
_cod_data_source_file            alf200K.cif
_cod_data_source_block           200K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (18
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        1420.60(6)
_cod_database_code               4002123
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000