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_4326666
_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            'O3 Sc2'
_chemical_formula_weight         137.91
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name               JPSM
_audit_creation_date             2011-06-02T16:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-02T16:49  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                   9.8431(4)
_cell_length_b                   9.8431
_cell_length_c                   9.8431
_cell_volume                     953.66(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.826019
_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                     2011-06-02T16:49|(NH2-BDC)3-LT_phase2|JPSM||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        141.95401
_pd_meas_2theta_range_min        2.832
_pd_phase_name                   Sc2O3
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        141.96083
_pd_proc_2theta_range_min        2.83882
_pd_proc_info_datetime           2011-06-02T16:49:20
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    32.9269     2:    29.5430     3:    28.7952     4:    27.6842    
      5:    29.5460     6:    34.4802     7:    38.6572     8:    49.5752    
      9:    51.2167    10:    57.6157    11:    53.7298    12:    50.0896    
     13:    52.3770    14:    38.8154    15:    32.0198    16:    29.0152    
     17:    27.5625    18:    26.8338    19:    33.8457    20:    28.4343    
     21:    31.5284    22:    28.8071    23:    29.7966    24:    30.6545    
     25:    27.9178    26:    30.3828    27:    28.8788    28:    29.8924    
     29:    30.6661    30:    27.0966    31:    26.7418    32:    26.2174    
     33:    24.9412    34:    24.4379    35:    24.6697    36:    23.6054    
;
_pd_proc_ls_prof_R_factor        0.0500
_pd_proc_ls_prof_wR_expected     0.0143
_pd_proc_ls_prof_wR_factor       0.0681
_refine_ls_goodness_of_fit_all   4.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_restraints     39
_refine_ls_R_Fsqd_factor         0.19202
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.212
_reflns_d_resolution_low         8.905
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_total             518
_cod_data_source_file            ic201387d_si_002_10.cif
_cod_data_source_block           (NH2-BDC)3-LT_phase_2
_cod_original_cell_volume        953.65(11)
_cod_database_code               4326666
_cod_database_fobs_code          4326666
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000