# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_MIL125NH2nH2O


_chemical_name_systematic        
;

;
_chemical_name_common            MIL125-NH2
_chemical_formula_moiety         'C24 H17 N3 O18 Ti4, 11(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H39 N3 O29 Ti4'
_chemical_formula_weight         1450.95
_chemical_melting_point          ?
_chemical_compound_source        ?


_space_group_crystal_system      Tetragonal
_space_group_name_H-M_alt        I4/mmm
_space_group_name_Hall           '-I 4 2'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -y, -z'
2 '-x, -y, z'
3 '-x, y, -z'
4 '-x, y, z'
5 '-y, -x, -z'
6 '-y, -x, z'
7 '-y, x, -z'
8 '-y, x, z'
9 'y, -x, -z'
10 'y, -x, z'
11 'y, x, -z'
12 'y, x, z'
13 'x, -y, -z'
14 'x, -y, z'
15 'x, y, -z'
16 'x, y, z'
17 '-x+1/2, -y+1/2, -z+1/2'
18 '-x+1/2, -y+1/2, z+1/2'
19 '-x+1/2, y+1/2, -z+1/2'
20 '-x+1/2, y+1/2, z+1/2'
21 '-y+1/2, -x+1/2, -z+1/2'
22 '-y+1/2, -x+1/2, z+1/2'
23 '-y+1/2, x+1/2, -z+1/2'
24 '-y+1/2, x+1/2, z+1/2'
25 'y+1/2, -x+1/2, -z+1/2'
26 'y+1/2, -x+1/2, z+1/2'
27 'y+1/2, x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 'x+1/2, -y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'x+1/2, y+1/2, -z+1/2'
32 'x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.7028(47)
_cell_length_b                   18.7028(47)
_cell_length_c                   18.2028(60)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6367.3(38)
_cell_formula_units_Z            2
_cell_measurement_temperature    295

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1450

_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5


_pd_spec_mounting                
; packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     ?
_pd_char_colour                  Yellow
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             295
# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;


_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      295
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_measurement_device_type  "Panalytical X'pert Powder"
_diffrn_detector                 X'Celerator
_diffrn_detector_type            ?
_pd_meas_scan_method             cont


_pd_meas_special_details         
;  ?
;



loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
_diffrn_radiation_monochromator  none

_pd_meas_number_of_points        17500
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        40
_pd_meas_2theta_range_inc        0.002

_computing_data_collection       "X'Pert Data Collector (Panalytical)"
_computing_cell_refinement       'Topas Academic (Coelho 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'Topas Academic (Coelho 2007)'

_computing_molecular_graphics    ?

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text
_pd_proc_ls_profile_function     pseudo-Voigt
_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_prof_R_factor        0.09098
_pd_proc_ls_prof_wR_factor       0.14731
_pd_proc_ls_prof_wR_expected     0.03159

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   4.663

_refine_ls_R_I_factor            0.06929
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?




#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ti Ti 0 0.2083 0.074 0.5 0.5 -3.3(17)
O1 O 0 0.3111 0.058 0.5 0.5 -3.3(17)
O2 O 0 0.1819 0 0.4265 0.5 -3.3(17)
O3 O 0 0.2259 0.1442 0.4268 1 -3.3(17)
O4 O 0 0.1074 0.1074 0.5 0.25 -3.3(17)
C1 C 0 0.3507 0 0.5 0.25 -3.3(17)
C2 C 0 0.4265 0 0.5 0.25 -3.3(17)
C3 C 0 0.46333 0.06514 0.5 0.5 -3.3(17)
C4 C 0 0.194 0.194 0.4023 0.5 -3.3(17)
C5 C 0 0.2225 0.2225 0.3209 0.5 -3.3(17)
C6 C 0 0.19291 0.28122 0.28426 1 -3.3(17)
N2 N 0 0.13742 0.31587 0.3191 0.25 -3.3(17)
N1 N 0 0.42348 0.12294 0.5 0.125 -3.3(17)
H4 H 0 0.4343 0.10725 0.5 0.375 -3.3(17)
H5 H 0 0.15308 0.30609 0.30927 0.75 -3.3(17)
Ow2 O 0 0.07951 0.07951 0.28963 1 20.0(36)
Ow3 O 0 0 0 0.42831 0.25 20.0(36)
Ow4 O 0 0 0 0 0.125 20.0(36)
Ow5 O 0 0 0.31989 0.16264 0.5 20.0(36)
Ow6 O 0 0 0.14985 0.16602 0.5 20.0(36)
Ow7 O 0 0 0.15644 0 0.25 20.0(36)
Ow8 O 0 0.15062 -0.15062 0.1806 1 20.0(36)
Ow9 O 0 0 0.5 0.25 0.125 20.0(36)
_database_code_depnum_ccdc_archive 'CCDC 948966'