Systematic variation of the optical bandgap in titanium based isoreticular metal‒organic frameworks for photocatalytic reduction of CO2 under blue light
Logan, Matthew W.; Ayad, Suliman; Adamson, Jeremy D.; Dilbeck, Tristan; Hanson, Kenneth; Uribe-Romo, Fernando J.; Journal of Materials Chemistry A 5 (2017) 11854–; doi:10.1039/C7TA00437K

data_7236533
_publ_section_title
;
 Systematic variation of the optical bandgap in titanium based
 isoreticular metal--organic frameworks for photocatalytic reduction of
 CO2 under blue light
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11854
_journal_paper_doi               10.1039/C7TA00437K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C2.995 N0.315 O2.833 Ti0.25'
_chemical_formula_weight         97.68
_chemical_name_systematic        MIL-125-NHBu
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             2016-12-22T16:00
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   18.70(4)
_cell_length_b                   18.70(4)
_cell_length_c                   18.21(4)
_cell_volume                     6368(2)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.7(7)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_pd_block_id                     2016-12-22T16:00|A2|Uribe-Romo|MiniFlex600
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02000
_pd_meas_2theta_range_max        39.98000
_pd_meas_2theta_range_min        3.00000
_pd_phase_name                   MIL-125-NHBu_1
_pd_proc_2theta_range_inc        0.02000
_pd_proc_2theta_range_max        39.88671
_pd_proc_2theta_range_min        2.90671
_pd_proc_info_datetime           2016-12-22T16:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 6 terms:
    1.43(7)e3, -7.0(19)e2, 3(4)e2, -1.2(8)e3, 2.8(4)e3, -1.5(7)e3, 
;
_pd_proc_ls_pref_orient_corr
; Simple spherical harmonic correction Order = 2
    Coefficients:  0:0:C(2,0) = 0.00(29); 
;
_pd_proc_ls_profile_function
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -8(13)e2, 78(6), 5(4)e1, 13(21), 35(4), 0.0649(10), 
  Crystallite size model "isotropic" for MIL-125-NHBu_1 (microns)
  parameters: Size, G/L mix
    1(24), 1.000, 
  Mustrain model "isotropic" for MIL-125-NHBu_1 (10^6^)
    parameters: Mustrain, G/L mix
    1000(8), 1.000, 

;
_pd_proc_ls_prof_R_factor        0.12135
_pd_proc_ls_prof_wR_expected     0.01541
_pd_proc_ls_prof_wR_factor       0.20323
_pd_proc_number_of_points        1850
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   13.399
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_R_Fsqd_factor         0.32111
_refine_ls_wR_factor_obs         0.20323
_reflns_d_resolution_high        2.264
_reflns_d_resolution_low         13.225
_reflns_limit_h_max              8
_reflns_limit_h_min              8
_reflns_limit_k_max              0
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              2
_reflns_number_total             104
_cod_data_source_file            c7ta00437k2.cif
_cod_data_source_block           A2
_cod_original_cell_volume        6.37(4)
_cod_database_code               7236533
_refine_ls_r_f_factor            0.21263
_gsas_proc_ls_prof_r_b_factor    0.13303
_gsas_proc_ls_prof_wr_b_factor   0.24456