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_4326814
_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             2011-06-01T17:33
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-01T17:33  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.8277(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.66140(7)
_cell_length_b                   34.42917(12)
_cell_length_c                   11.42032(6)
_cell_volume                     3090.83(3)
_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                     2011-06-01T17:33|(NO2)-373K|JPSM|i11
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        73.5
_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        73.50571
_pd_proc_2theta_range_min        0.967716
_pd_proc_info_datetime           2011-06-01T17:33:51
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    28.5851     2:    27.8648     3:    28.4427     4:    27.2186    
      5:    28.2959     6:    28.9792     7:    33.8515     8:    37.2877    
      9:    43.0905    10:    47.0072    11:    47.8196    12:    41.7548    
     13:    35.0538    14:    30.3224    15:    25.1006    16:    22.6202    
     17:    22.0246    18:    19.2415    19:    17.6301    20:    16.7198    
     21:    15.4901    22:    15.2713    23:    14.2774    24:    13.2366    
     25:    14.8483    26:    14.6862    27:    14.7279    28:    13.7905    
     29:    14.0020    30:    13.7583    31:    13.2486    32:    13.6030    
     33:    13.1963    34:    12.8482    35:    13.3821    36:    13.2033    
;
_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        0.0469
_pd_proc_ls_prof_wR_expected     0.0114
_pd_proc_ls_prof_wR_factor       0.0647
_refine_ls_goodness_of_fit_all   5.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_restraints     71
_refine_ls_R_Fsqd_factor         0.09418
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.593
_reflns_d_resolution_low         8.880
_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_15.cif
_cod_data_source_block           (NO2)-373K_publ
_cod_original_cell_volume        3090.832(30)
_cod_original_formula_sum        'C12 N1.50 O9.00 Sc'
_cod_database_code               4326814
_cod_database_fobs_code          4326814
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000