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_4326803
_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               y
_audit_creation_date             2011-05-31T16:17
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-05-31T16:17  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.7476(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.75468(15)
_cell_length_b                   34.37449(16)
_cell_length_c                   11.16967(10)
_cell_measurement_temperature    170
_cell_volume                     3122.13(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      170
_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.
;
_exptl_crystal_density_diffrn    1.21
_pd_block_id                     2011-05-31T16:17|170K|y|y
_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/140K/MOVE2E.EXP'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        141.95531
_pd_proc_2theta_range_min        2.833305
_pd_proc_info_datetime           2011-05-31T16:17:11
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    26.2643     2:    26.0824     3:    23.1047     4:    23.9848    
      5:    24.1048     6:    28.5385     7:    29.0640     8:    34.9825    
      9:    38.0412    10:    40.0527    11:    43.0876    12:    42.2081    
     13:    40.8767    14:    39.8597    15:    36.7066    16:    28.7932    
     17:    26.7397    18:    24.0323    19:    23.5343    20:    23.1154    
     21:    26.5929    22:    28.0271    23:    24.6938    24:    25.1452    
     25:    25.3447    26:    26.4894    27:    25.0514    28:    23.5819    
     29:    25.9074    30:    25.7997    31:    25.4789    32:    25.5832    
     33:    25.3747    34:    25.6902    35:    24.2321    36:    24.0043    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0864
_pd_proc_ls_prof_wR_expected     0.0788
_pd_proc_ls_prof_wR_factor       0.1146
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.528
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_restraints     39
_refine_ls_R_Fsqd_factor         0.11231
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.376
_reflns_d_resolution_low         8.882
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_total             630
_cod_data_source_file            ic201387d_si_002_02.cif
_cod_data_source_block           170K_publ
_cod_original_cell_volume        3122.13(6)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_database_code               4326803
_cod_database_fobs_code          4326803
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000