Alternative synthetic methodology for amide formation in the post-synthetic modification of Ti-MIL125-NH2
Smalley, Adam P.; Reid, David G.; Tan, Jin Chong; Lloyd, Gareth O.; CrystEngComm 15 (2013) 9368–; doi:10.1039/c3ce41332b

data_7211159
_publ_section_title
;
 Alternative synthetic methodology for amide formation in the
 post-synthetic modification of Ti-MIL125-NH2
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9368
_journal_paper_doi               10.1039/c3ce41332b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H17 N3 O18 Ti4, 11(H2 O)'
_chemical_formula_sum            'C24 H39 N3 O29 Ti4'
_chemical_formula_weight         1450.95
_chemical_name_common            MIL125-NH2
_chemical_name_systematic        ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7028(47)
_cell_length_b                   18.7028(47)
_cell_length_c                   18.2028(60)
_cell_measurement_temperature    295
_cell_volume                     6367(3)
_computing_cell_refinement       'Topas Academic (Coelho 2007)'
_computing_data_collection       'X'Pert Data Collector (Panalytical)'
_computing_structure_refinement  'Topas Academic (Coelho 2007)'
_diffrn_ambient_temperature      295
_diffrn_detector                 X'Celerator
_diffrn_measurement_device_type  'Panalytical X'pert Powder'
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1450
_pd_char_colour                  Yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        40
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        17500
_pd_meas_scan_method             cont
_pd_prep_temperature             295
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
; PO_Spherical_Harmonics(sh, 4 load sh_Cij_prm {
    y00   !sh_c00  1.00000
    y20   sh_c20   1.35341`
    y40   sh_c40  -0.33871`
    y44p  sh_c44p -0.04240`
    } )
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.09098
_pd_proc_ls_prof_wR_expected     0.03159
_pd_proc_ls_prof_wR_factor       0.14731
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.663
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.06929
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c3ce41332b.txt
_cod_data_source_block           MIL125NH2nH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Tetragonal' changed to
'tetragonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6367.3(38)
_cod_database_code               7211159