Structural Chemistry, monoclinic-to-orthorhombic Phase Transition, and CO2 Adsorption Behavior of the Small Pore Scandium Terephthalate, Sc2(O2CC6H4CO2)3, and Its Nitro- And Amino-Functionalized Derivatives
John P. S. Mowat; Stuart R. Miller; John M. Griffin; Valerie R. Seymour; Sharon E. Ashbrook; Stephen P. Thompson; David Fairen-Jimenez; Ana-Maria Banu; Tina Düren; Paul A. Wright; Inorganic Chemistry 50 (2011) 10844–10858; doi:10.1021/ic201387d

data_4326807
_publ_section_title
;
 Structural Chemistry, monoclinic-to-orthorhombic Phase Transition, and
 CO2 Adsorption Behavior of the Small Pore Scandium Terephthalate,
 Sc2(O2CC6H4CO2)3, and Its Nitro- And Amino-Functionalized Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10844
_journal_page_last               10858
_journal_paper_doi               10.1021/ic201387d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 O6 Sc'
_chemical_formula_weight         285.08
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_author_name               JPSM
_audit_creation_date             2011-06-01T14:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-01T14:32  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            16
_cell_length_a                   8.725487(17)
_cell_length_b                   20.728004(23)
_cell_length_c                   34.35838(4)
_cell_measurement_temperature    423
_cell_volume                     6214.123(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      423
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_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_meas      1.21
_pd_block_id                     2011-06-01T14:32|423K|JPSM|i11
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        78.5
_pd_meas_2theta_range_min        0.962
_pd_phase_name
'from C:/GSASSoln/Diamond-i11-2010/JM-DATA/ScBDC-SASOL/ScBDC-model/'
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        78.49995
_pd_proc_2theta_range_min        0.961953
_pd_proc_info_datetime           2011-06-01T14:32:47
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    25.9233     2:    26.5900     3:    25.0883     4:    26.3549    
      5:    31.6986     6:    42.1869     7:    54.8106     8:    49.4958    
      9:    37.5673    10:    28.7513    11:    23.2126    12:    20.7723    
     13:    18.2235    14:    16.2679    15:    14.6943    16:    14.3000    
     17:    15.2991    18:    14.3169    19:    14.8726    20:    14.8172    
     21:    14.4735    22:    14.3087    23:    15.1009    24:    15.0380    
     25:    15.4505    26:    15.9984    27:    16.5354    28:    15.8508    
     29:    16.0050    30:    15.9682    31:    16.3095    32:    15.0206    
     33:    13.3492    34:    11.3749    35:    10.3533    36:    9.91272    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0434
_pd_proc_ls_prof_wR_expected     0.0119
_pd_proc_ls_prof_wR_factor       0.0594
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.516
_refine_ls_goodness_of_fit_all   5.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     22
_refine_ls_R_Fsqd_factor         0.10027
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         8.874
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_total             661
_cod_data_source_file            ic201387d_si_002_06.cif
_cod_data_source_block           423K_publ
_cod_original_cell_volume        6214.124(15)
_cod_original_sg_symbol_Hall     -F_2uv_2vw
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4326807
_cod_database_fobs_code          4326807
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000