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_4326815
_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 N1.5 O9 Sc'
_chemical_formula_weight         354.09
_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             2011-06-02T13:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-02T13:31  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.6647(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.65457(8)
_cell_length_b                   34.43651(13)
_cell_length_c                   11.41078(6)
_cell_volume                     3090.52(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.825
_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                     2011-06-02T13:31|(NO2)-473K|jpsm|i11
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        83.82
_pd_meas_2theta_range_min        0.962
_pd_phase_name
'from C:/GSASSoln/ScBDC-NO2/ScBDC-NO2_RT/MOVE3B.EXP'
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        83.82584
_pd_proc_2theta_range_min        0.967834
_pd_proc_info_datetime           2011-06-02T13:31:50
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    27.6283     2:    27.7972     3:    27.5618     4:    26.8498    
      5:    28.2536     6:    28.2905     7:    31.6881     8:    36.3006    
      9:    41.9464    10:    45.0254    11:    46.3703    12:    39.7107    
     13:    34.3916    14:    30.3058    15:    23.6880    16:    22.5346    
     17:    20.9129    18:    18.9164    19:    16.7160    20:    16.1136    
     21:    15.3985    22:    15.0127    23:    13.8899    24:    13.4706    
     25:    14.9649    26:    14.6105    27:    14.5543    28:    14.3009    
     29:    13.5551    30:    13.4510    31:    12.7345    32:    13.4275    
     33:    12.7431    34:    12.7978    35:    13.0060    36:    13.3690    
;
_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        0.0471
_pd_proc_ls_prof_wR_expected     0.0116
_pd_proc_ls_prof_wR_factor       0.0672
_refine_ls_goodness_of_fit_all   5.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_restraints     70
_refine_ls_R_Fsqd_factor         0.09994
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.593
_reflns_d_resolution_low         8.883
_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             407
_cod_data_source_file            ic201387d_si_002_16.cif
_cod_data_source_block           (NO2)-473K_publ
_cod_original_cell_volume        3090.521(31)
_cod_original_formula_sum        'C12 N1.50 O9.00 Sc'
_cod_database_code               4326815
_cod_database_fobs_code          4326815
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000