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_4326667
_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             2011-06-02T16:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-02T16:56  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                   9.8545(6)
_cell_length_b                   9.8545
_cell_length_c                   9.8545
_cell_volume                     956.98(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_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                     2011-06-02T16:56|(NH2-BDC)3-RT_phase2|JPSM||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        90.04
_pd_meas_2theta_range_min        5.0
_pd_phase_name
'from C:/GSASSoln/ScBDC/Full-Temp-Series/SRM723/RT/FDDD6.EXP'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        90.07236
_pd_proc_2theta_range_min        5.03236
_pd_proc_info_datetime           2011-06-02T16:56:52
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 36 terms.
 Cosine Fourier series
      1:    16.1404     2:    627.145     3:   -191.627     4:    325.674    
      5:   -41.3093     6:    29.2739     7:    139.742     8:   -83.6855    
      9:    32.8688    10:    1.95849    11:    37.3934    12:    33.2161    
     13:   -283.683    14:    501.344    15:   -376.020    16:   -12.6739    
     17:    323.944    18:   -248.036    19:    29.5453    20:    30.7440    
     21:    89.7726    22:   -49.7720    23:   -279.006    24:    565.435    
     25:   -443.907    26:   -17.2534    27:    309.766    28:   -152.418    
     29:   -276.530    30:    522.075    31:   -414.898    32:    121.720    
     33:    80.5920    34:   -110.206    35:    57.1582    36:   -8.66447    
;
_pd_proc_ls_prof_R_factor        0.0460
_pd_proc_ls_prof_wR_expected     0.0505
_pd_proc_ls_prof_wR_factor       0.0606
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_restraints     29
_refine_ls_R_Fsqd_factor         0.14620
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         8.902
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_total             701
_cod_data_source_file            ic201387d_si_002_12.cif
_cod_data_source_block           (NH2-BDC)3-RT_phase_2
_cod_original_cell_volume        956.99(18)
_cod_database_code               4326667
_cod_database_fobs_code          4326667
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000