# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         1350
#TrackingRef 'WLP.CIF'

_journal_name_full               CrystEngComm
_journal_page_first              ?
_journal_volume                  ?
_journal_year                    ?
loop_
_publ_author_name
'Liping Wang.'
'Tianyou Song.'
'Liangliang Huang.'
'Jianing Xu.'
'Chao Li.'
'Caixia Ji.'
'Liang Shan.'
'Li Wang.'
_publ_contact_author_email       lwang99@jlu.edu.cn

_publ_contact_author_name        'Li Wang'

_publ_section_title              
;
A porous chiral In-MOF with anionic-type diamond network: synthesis, structure and nitrogen gas adsorption
;

data_WLP
_database_code_depnum_ccdc_archive 'CCDC 808780'

# Attachment 'wlp.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 In N0 O8'
_chemical_formula_weight         511.24
_chemical_absolute_configuration s

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P43212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   13.8954(15)
_cell_length_b                   13.8954(15)
_cell_length_c                   17.787(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3434.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_process_details   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3034
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1480
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3034
_reflns_number_gt                1711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.16(10)
_refine_ls_number_reflns         3034
_refine_ls_number_parameters     132
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2825(9) 0.2678(9) 0.3201(6) 0.055(3) Uani 1 1 d D . .
C2 C 0.2923(8) 0.1645(8) 0.3414(7) 0.049(3) Uani 1 1 d U . .
C3 C 0.4007(10) 0.1654(9) 0.3742(8) 0.074(3) Uani 1 1 d U . .
H3A H 0.4000 0.1778 0.4279 0.089 Uiso 1 1 calc R . .
H3B H 0.4316 0.1038 0.3655 0.089 Uiso 1 1 calc R . .
C4 C 0.4521(9) 0.2412(10) 0.3353(9) 0.085(4) Uani 1 1 d U . .
H4A H 0.5061 0.2144 0.3079 0.102 Uiso 1 1 calc R . .
H4B H 0.4765 0.2877 0.3712 0.102 Uiso 1 1 calc R . .
C5 C 0.3812(8) 0.2916(8) 0.2794(7) 0.060(4) Uani 1 1 d . . .
H5 H 0.3835 0.2591 0.2305 0.072 Uiso 1 1 calc R . .
C6 C 0.2165(11) 0.1341(8) 0.4006(8) 0.057(4) Uani 1 1 d . . .
C7 C 0.2824(12) 0.0984(12) 0.2784(8) 0.123(7) Uani 1 1 d . . .
H7A H 0.2887 0.0334 0.2960 0.185 Uiso 1 1 calc R . .
H7B H 0.3317 0.1114 0.2419 0.185 Uiso 1 1 calc R . .
H7C H 0.2203 0.1067 0.2556 0.185 Uiso 1 1 calc R . .
C8 C 0.1997(11) 0.2901(12) 0.2714(10) 0.119(6) Uani 1 1 d DU . .
H8A H 0.2020 0.2504 0.2273 0.178 Uiso 1 1 calc R . .
H8B H 0.2022 0.3567 0.2569 0.178 Uiso 1 1 calc R . .
H8C H 0.1411 0.2779 0.2983 0.178 Uiso 1 1 calc R . .
C9 C 0.2646(10) 0.3385(10) 0.3805(10) 0.088(5) Uani 1 1 d . . .
H9A H 0.2645 0.4022 0.3598 0.132 Uiso 1 1 calc R . .
H9B H 0.3143 0.3334 0.4178 0.132 Uiso 1 1 calc R . .
H9C H 0.2033 0.3256 0.4033 0.132 Uiso 1 1 calc R . .
C10 C 0.4011(9) 0.3990(8) 0.2692(6) 0.049(3) Uani 1 1 d . . .
In1 In 0.08733(5) 0.08733(5) 0.5000 0.0393(3) Uani 1 2 d SU . .
O1 O 0.2451(6) 0.1053(6) 0.4646(4) 0.062(2) Uani 1 1 d U . .
O2 O 0.1322(6) 0.1350(6) 0.3852(5) 0.063(2) Uani 1 1 d . . .
O3 O 0.4510(6) 0.4430(5) 0.3169(5) 0.063(2) Uani 1 1 d . . .
O4 O 0.3655(6) 0.4417(6) 0.2145(5) 0.071(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.058(8) 0.058(9) 0.050(7) -0.003(6) 0.020(6) 0.011(6)
C2 0.052(6) 0.037(6) 0.057(7) 0.003(5) 0.025(6) -0.014(5)
C3 0.067(6) 0.074(6) 0.081(7) 0.024(6) 0.024(6) 0.008(6)
C4 0.065(7) 0.066(7) 0.123(10) 0.016(7) 0.000(7) 0.001(7)
C5 0.054(8) 0.043(7) 0.084(10) -0.002(6) 0.013(6) 0.001(6)
C6 0.082(11) 0.027(6) 0.063(10) -0.006(6) 0.008(9) 0.015(7)
C7 0.168(16) 0.112(13) 0.090(11) -0.049(11) 0.084(11) -0.083(13)
C8 0.103(9) 0.114(9) 0.139(11) 0.009(8) -0.013(8) -0.009(8)
C9 0.062(9) 0.060(8) 0.142(14) -0.020(9) 0.056(9) -0.022(8)
C10 0.050(7) 0.031(7) 0.066(8) 0.014(6) 0.020(7) -0.005(5)
In1 0.0357(4) 0.0357(4) 0.0465(6) -0.0045(4) 0.0045(4) -0.0027(6)
O1 0.064(5) 0.069(6) 0.054(5) 0.025(5) 0.017(4) 0.029(5)
O2 0.048(5) 0.067(6) 0.074(6) -0.016(5) 0.011(5) -0.026(4)
O3 0.096(7) 0.022(4) 0.071(5) 0.003(4) 0.017(5) -0.018(4)
O4 0.074(6) 0.070(7) 0.071(6) 0.030(5) 0.008(5) 0.008(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.472(14) . ?
C1 C9 1.477(17) . ?
C1 C2 1.491(16) . ?
C1 C5 1.584(15) . ?
C2 C7 1.457(16) . ?
C2 C6 1.548(15) . ?
C2 C3 1.615(18) . ?
C3 C4 1.449(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.564(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.529(14) . ?
C5 H5 0.9800 . ?
C6 O2 1.203(15) . ?
C6 O1 1.271(14) . ?
C6 In1 2.602(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O4 1.243(12) . ?
C10 O3 1.255(12) . ?
C10 In1 2.644(10) 2_554 ?
In1 O4 2.219(9) 7_545 ?
In1 O4 2.219(9) 4_455 ?
In1 O2 2.236(8) 6_556 ?
In1 O2 2.236(8) . ?
In1 O1 2.295(8) . ?
In1 O1 2.295(8) 6_556 ?
In1 O3 2.392(8) 4_455 ?
In1 O3 2.392(7) 7_545 ?
In1 C6 2.602(14) 6_556 ?
In1 C10 2.644(10) 7_545 ?
In1 C10 2.644(10) 4_455 ?
O3 In1 2.392(7) 2_554 ?
O4 In1 2.219(9) 2_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C1 C9 99.0(12) . . ?
C8 C1 C2 115.1(12) . . ?
C9 C1 C2 118.0(11) . . ?
C8 C1 C5 111.4(10) . . ?
C9 C1 C5 109.9(10) . . ?
C2 C1 C5 103.8(9) . . ?
C7 C2 C1 113.7(12) . . ?
C7 C2 C6 106.6(9) . . ?
C1 C2 C6 112.0(9) . . ?
C7 C2 C3 111.8(11) . . ?
C1 C2 C3 99.8(9) . . ?
C6 C2 C3 113.0(10) . . ?
C4 C3 C2 107.0(11) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
C3 C4 C5 108.6(11) . . ?
C3 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C10 C5 C4 113.5(10) . . ?
C10 C5 C1 114.5(9) . . ?
C4 C5 C1 99.3(10) . . ?
C10 C5 H5 109.7 . . ?
C4 C5 H5 109.7 . . ?
C1 C5 H5 109.7 . . ?
O2 C6 O1 120.8(13) . . ?
O2 C6 C2 120.4(12) . . ?
O1 C6 C2 118.8(12) . . ?
O2 C6 In1 59.1(7) . . ?
O1 C6 In1 61.9(7) . . ?
C2 C6 In1 178.6(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O3 121.1(10) . . ?
O4 C10 C5 119.2(11) . . ?
O3 C10 C5 119.7(11) . . ?
O4 C10 In1 56.6(6) . 2_554 ?
O3 C10 In1 64.6(5) . 2_554 ?
C5 C10 In1 173.1(9) . 2_554 ?
O4 In1 O4 128.3(4) 7_545 4_455 ?
O4 In1 O2 84.6(3) 7_545 6_556 ?
O4 In1 O2 116.6(3) 4_455 6_556 ?
O4 In1 O2 116.6(3) 7_545 . ?
O4 In1 O2 84.6(3) 4_455 . ?
O2 In1 O2 132.0(4) 6_556 . ?
O4 In1 O1 84.0(3) 7_545 . ?
O4 In1 O1 139.5(3) 4_455 . ?
O2 In1 O1 86.4(3) 6_556 . ?
O2 In1 O1 56.7(3) . . ?
O4 In1 O1 139.5(3) 7_545 6_556 ?
O4 In1 O1 84.0(3) 4_455 6_556 ?
O2 In1 O1 56.7(3) 6_556 6_556 ?
O2 In1 O1 86.4(3) . 6_556 ?
O1 In1 O1 82.3(4) . 6_556 ?
O4 In1 O3 84.4(3) 7_545 4_455 ?
O4 In1 O3 56.1(3) 4_455 4_455 ?
O2 In1 O3 81.7(3) 6_556 4_455 ?
O2 In1 O3 139.0(3) . 4_455 ?
O1 In1 O3 164.1(3) . 4_455 ?
O1 In1 O3 99.6(3) 6_556 4_455 ?
O4 In1 O3 56.1(3) 7_545 7_545 ?
O4 In1 O3 84.4(3) 4_455 7_545 ?
O2 In1 O3 139.0(3) 6_556 7_545 ?
O2 In1 O3 81.7(3) . 7_545 ?
O1 In1 O3 99.6(3) . 7_545 ?
O1 In1 O3 164.1(3) 6_556 7_545 ?
O3 In1 O3 82.8(4) 4_455 7_545 ?
O4 In1 C6 111.2(4) 7_545 6_556 ?
O4 In1 C6 102.6(3) 4_455 6_556 ?
O2 In1 C6 27.5(3) 6_556 6_556 ?
O2 In1 C6 110.3(4) . 6_556 ?
O1 In1 C6 82.7(3) . 6_556 ?
O1 In1 C6 29.2(3) 6_556 6_556 ?
O3 In1 C6 91.4(3) 4_455 6_556 ?
O3 In1 C6 166.4(4) 7_545 6_556 ?
O4 In1 C6 102.6(3) 7_545 . ?
O4 In1 C6 111.2(4) 4_455 . ?
O2 In1 C6 110.3(4) 6_556 . ?
O2 In1 C6 27.5(3) . . ?
O1 In1 C6 29.2(3) . . ?
O1 In1 C6 82.7(3) 6_556 . ?
O3 In1 C6 166.4(4) 4_455 . ?
O3 In1 C6 91.4(3) 7_545 . ?
C6 In1 C6 96.7(6) 6_556 . ?
O4 In1 C10 27.9(3) 7_545 7_545 ?
O4 In1 C10 108.1(4) 4_455 7_545 ?
O2 In1 C10 112.1(4) 6_556 7_545 ?
O2 In1 C10 99.1(3) . 7_545 ?
O1 In1 C10 90.8(3) . 7_545 ?
O1 In1 C10 167.0(3) 6_556 7_545 ?
O3 In1 C10 84.0(3) 4_455 7_545 ?
O3 In1 C10 28.3(3) 7_545 7_545 ?
C6 In1 C10 139.0(4) 6_556 7_545 ?
C6 In1 C10 96.7(3) . 7_545 ?
O4 In1 C10 108.1(4) 7_545 4_455 ?
O4 In1 C10 27.9(3) 4_455 4_455 ?
O2 In1 C10 99.1(3) 6_556 4_455 ?
O2 In1 C10 112.1(4) . 4_455 ?
O1 In1 C10 167.0(3) . 4_455 ?
O1 In1 C10 90.8(3) 6_556 4_455 ?
O3 In1 C10 28.3(3) 4_455 4_455 ?
O3 In1 C10 84.0(3) 7_545 4_455 ?
C6 In1 C10 96.7(3) 6_556 4_455 ?
C6 In1 C10 139.0(4) . 4_455 ?
C10 In1 C10 97.9(5) 7_545 4_455 ?
C6 O1 In1 88.9(8) . . ?
C6 O2 In1 93.5(9) . . ?
C10 O3 In1 87.1(7) . 2_554 ?
C10 O4 In1 95.5(7) . 2_554 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.112

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.113 0.109 0.237 1690.3 250.8
_platon_squeeze_details          
;
;