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_4326665
_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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_author_name               JPSM
_audit_creation_date             2011-05-31T14:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-05-31T14:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.4791(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.75434(14)
_cell_length_b                   34.38536(13)
_cell_length_c                   11.14542(8)
_cell_measurement_temperature    140
_cell_volume                     3122.01(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      140
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.826019
_diffrn_source                   synchrotron
_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_diffrn    1.21
_pd_block_id                     2011-05-31T14:42|CUT|JPSM|i11
_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
'from C:/GSASSoln/ScBDC/Full-Temp-Series/ScBDC-model/monoclinic C2c'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        141.95529
_pd_proc_2theta_range_min        2.833282
_pd_proc_info_datetime           2011-05-31T14:42:23
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    27.9201     2:   -2.59519     3:   -4.22523     4:    3.98099    
      5:    2.01620     6:   -4.28129     7:    1.26038     8:    2.17261    
      9:  -0.971632    10:  -0.853325    11:   0.337412    12:   0.364468    
     13:   9.419350E-0314:  -0.149237    15:  -0.144668    16:   7.877720E-02
     17:   0.249659    18:   0.110227    19:   0.126958    20:   8.566350E-02
     21:  -8.177400E-0222:  -9.879810E-0223:   0.429761    24:   3.020160E-02
     25:   0.178557    26:  -0.469517    27:   0.330064    28:   0.123732    
     29:   0.219893    30:  -0.137279    31:   0.179696    32:   6.561570E-02
     33:  -3.319460E-0234:   0.118153    35:   5.568870E-0336:   0.205767    
;
_pd_proc_ls_peak_cutoff          0.00008
_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 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0823
_pd_proc_ls_prof_wR_expected     0.0762
_pd_proc_ls_prof_wR_factor       0.1102
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.254
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_restraints     61
_refine_ls_R_Fsqd_factor         0.09034
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.600
_reflns_d_resolution_low         8.881
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -7
_reflns_number_total             404
_cod_data_source_file            ic201387d_si_002_01.cif
_cod_data_source_block           140K_publ
_cod_original_cell_volume        3122.00(5)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_database_code               4326665
_cod_database_fobs_code          4326665
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000