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_4326812
_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             2011-06-01T15:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-01T15:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.2333(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.66745(20)
_cell_length_b                   34.34855(30)
_cell_length_c                   11.42264(15)
_cell_volume                     3076.19(9)
_computing_structure_refinement  GSAS
_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.
;
_pd_block_id                     2011-06-01T15:30|(NO2)-100K|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/SRM833/LEBAIL.EXP'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        141.95663
_pd_proc_2theta_range_min        2.834635
_pd_proc_info_datetime           2011-06-01T15:30:50
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    32.0316     2:    30.0011     3:    29.8732     4:    28.7999    
      5:    29.3613     6:    28.3622     7:    32.3919     8:    34.2292    
      9:    34.7813    10:    40.7289    11:    38.9510    12:    41.8257    
     13:    38.2039    14:    36.0319    15:    35.3342    16:    27.0503    
     17:    24.4825    18:    23.2208    19:    22.8930    20:    20.8466    
     21:    21.8112    22:    24.3170    23:    23.2149    24:    22.1192    
     25:    22.4122    26:    20.6678    27:    21.4224    28:    20.6922    
     29:    20.8586    30:    20.7377    31:    21.6822    32:    21.3270    
     33:    21.4571    34:    20.7317    35:    20.1080    36:    20.1572    
;
_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        0.0552
_pd_proc_ls_prof_wR_expected     0.0310
_pd_proc_ls_prof_wR_factor       0.0720
_refine_ls_goodness_of_fit_all   2.55
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_restraints     85
_refine_ls_R_Fsqd_factor         0.11718
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.374
_reflns_d_resolution_low         8.854
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_total             625
_cod_data_source_file            ic201387d_si_002_13.cif
_cod_data_source_block           (NO2)-100K_publ
_cod_original_cell_volume        3076.19(8)
_cod_original_formula_sum        'C12 N1.50 O9.00 Sc'
_cod_database_code               4326812
_cod_database_fobs_code          4326812
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000