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_4326809
_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             2011-06-01T15:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-01T15:12  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                   8.704711(32)
_cell_length_b                   20.718870(31)
_cell_length_c                   34.37361(6)
_cell_measurement_temperature    523
_cell_volume                     6199.34(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      523
_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                     2011-06-01T15:12|523K|JPSM|i11
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        73.51
_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        73.51574
_pd_proc_2theta_range_min        0.967738
_pd_proc_info_datetime           2011-06-01T15:12:02
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    19.0616     2:   -10.0890     3:   0.636206     4:    2.51853    
      5:   -5.35564     6:    1.22946     7:    2.57921     8:   -3.37853    
      9:    2.45506    10:   0.353379    11:   -1.95859    12:    1.89730    
     13:  -0.766078    14:  -0.632345    15:    1.07864    16:   -1.02469    
     17:   0.288734    18:   0.551053    19:  -0.712254    20:   0.363806    
     21:   0.154230    22:  -0.492908    23:   0.333152    24:  -4.735840E-02
     25:  -0.150540    26:   0.221671    27:  -0.185542    28:   4.248060E-02
     29:   3.655660E-0230:  -9.418760E-0231:   0.107021    32:   3.737830E-02
     33:  -0.167396    34:   0.148588    35:  -2.068850E-0236:   3.208580E-02
;
_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        0.0488
_pd_proc_ls_prof_wR_expected     0.0124
_pd_proc_ls_prof_wR_factor       0.0693
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.439
_refine_ls_goodness_of_fit_all   5.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_restraints     22
_refine_ls_R_Fsqd_factor         0.10853
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         8.872
_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             657
_cod_data_source_file            ic201387d_si_002_08.cif
_cod_data_source_block           523K_publ
_cod_original_cell_volume        6199.341(25)
_cod_original_sg_symbol_Hall     -F_2uv_2vw
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4326809
_cod_database_fobs_code          4326809
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000