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_4326804
_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             2011-05-31T16:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-05-31T16:42  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                   8.75292(4)
_cell_length_b                   20.75510(5)
_cell_length_c                   34.35779(8)
_cell_measurement_temperature    250
_cell_volume                     6241.70(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      250
_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_meas      1.21
_pd_block_id                     2011-05-31T16:42|250K|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 E:/GSAS/ScBDC/SRM405-250/NEW.cif'
_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           2011-05-31T16:42:35
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    19.4424     2:    28.1492     3:    24.1950     4:    23.5455    
      5:    22.2863     6:    25.0987     7:    25.8936     8:    34.1393    
      9:    38.8495    10:    42.2505    11:    43.6895    12:    43.6123    
     13:    40.6256    14:    37.5234    15:    29.0708    16:    26.1712    
     17:    24.4975    18:    23.6961    19:    25.9182    20:    27.7107    
     21:    25.4078    22:    25.8105    23:    25.8214    24:    25.6633    
     25:    24.6215    26:    26.3738    27:    26.1049    28:    25.8763    
     29:    26.1393    30:    25.2288    31:    24.8543    32:    23.4856    
     33:    23.5387    34:    22.1646    35:    22.4111    36:    21.2012    
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0751
_pd_proc_ls_prof_wR_expected     0.0807
_pd_proc_ls_prof_wR_factor       0.0969
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.641
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_restraints     22
_refine_ls_R_Fsqd_factor         0.11821
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.208
_reflns_d_resolution_low         8.883
_reflns_limit_h_max              7
_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             471
_cod_data_source_file            ic201387d_si_002_03.cif
_cod_data_source_block           250K_publ
_cod_original_cell_volume        6241.703(35)
_cod_original_sg_symbol_Hall     -F_2uv_2vw
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4326804
_cod_database_fobs_code          4326804
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000