# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

loop_
_publ_author_name
_publ_author_address
'Wonyoung Choe'
;
University of Nebraska-Lincoln
Nebraska Center for Materials and Nanoscience
33 Hamilton Hall
Lincoln, NE 68588-0304
USA
;
'Eun-Young Choi' ''
'Chunhua Hu' ''
'Curtis A Wray' ''

_publ_contact_author_name        'Wonyoung Choe'
_publ_contact_author_email       CHOE2@UNL.EDU

_publ_section_title              
;
Highly Tunable Metal-Organic Frameworks with Open
Metal Centers
;

# Attachment 'c7ch30-i4mmmsq.cif'

data_c7ch30-i4mmmsq
_database_code_depnum_ccdc_archive 'CCDC 652596'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H30 N4 O11 Zn3'
_chemical_formula_sum            'C48 H30 N4 O11 Zn3'
_chemical_formula_weight         1034.87

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2 '

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

_cell_length_a                   16.6814(10)
_cell_length_b                   16.6814(10)
_cell_length_c                   17.4944(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4868.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6453
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.26

_exptl_crystal_description       star-shape
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8439
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26855
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1393
_reflns_number_gt                1287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1393
_refine_ls_number_parameters     70
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.036 0.250 0.215 3155.9 739.3

_platon_squeeze_details          
;
Disordered, independent solvent molecules were eliminated from the refinement
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].

R factors before data are squeezed:
_refine_ls_R_factor_all 0.1151
_refine_ls_R_factor_gt 0.1081
_refine_ls_wR_factor_ref 0.3412
_refine_ls_wR_factor_gt 0.3324
;

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
Zn1 Zn 0.5000 0.5000 0.98061(6) 0.0314(5) Uani 0.50 8 d SP . .
Zn2 Zn 0.0000 0.0000 1.08218(4) 0.0352(3) Uani 1 8 d S . .
O1 O 0.08470(9) 0.08470(9) 1.06343(16) 0.0685(8) Uani 1 2 d S . .
N1 N 0.37777(18) 0.5000 1.0000 0.0429(8) Uani 1 4 d S . .
C1 C 0.32863(16) 0.43400(16) 1.0000 0.0467(8) Uani 1 2 d S . .
C2 C 0.24608(16) 0.45999(19) 1.0000 0.0579(9) Uani 1 2 d S . .
H2 H 0.2002 0.4263 1.0000 0.069 Uiso 1 2 calc SR . .
C3 C 0.35445(16) 0.35445(16) 1.0000 0.0488(10) Uani 1 4 d S . .
C4 C 0.29066(17) 0.29066(17) 1.0000 0.0479(11) Uani 1 4 d S . .
C5 C 0.2487(3) 0.2730(3) 1.0663(3) 0.056(2) Uani 0.50 1 d P . .
H5 H 0.2601 0.3013 1.1122 0.068 Uiso 0.50 1 calc PR . .
C6 C 0.1902(3) 0.2139(4) 1.0658(3) 0.059(2) Uani 0.50 1 d P . .
H6 H 0.1620 0.2020 1.1115 0.070 Uiso 0.50 1 calc PR . .
C7 C 0.17236(15) 0.17236(15) 1.0000 0.0451(10) Uani 1 4 d S . .
C8 C 0.10882(16) 0.10882(16) 1.0000 0.0458(10) Uani 1 4 d S . .
O2 O 0.5000 0.5000 0.8572(5) 0.0448(19) Uani 0.50 8 d SPD . .
H2O H 0.5361(8) 0.5361(8) 0.8370(7) 0.054 Uiso 0.25 2 d SPRD . .
O3 O 0.0000 0.0000 1.1962(3) 0.0718(18) Uani 1 8 d SD . .
H3O H 0.0000 0.0489 1.2210 0.086 Uiso 0.50 2 d SPRD . .

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
Zn1 0.0154(4) 0.0154(4) 0.0632(13) 0.000 0.000 0.000
Zn2 0.0177(3) 0.0177(3) 0.0703(5) 0.000 0.000 0.000
O1 0.0561(11) 0.0561(11) 0.0932(16) 0.0019(8) 0.0019(8) -0.0381(13)
N1 0.0176(15) 0.0180(14) 0.093(2) 0.000 0.000 0.000
C1 0.0193(12) 0.0232(13) 0.097(2) 0.000 0.000 -0.0049(10)
C2 0.0153(13) 0.0316(15) 0.127(3) 0.000 0.000 -0.0041(11)
C3 0.0250(12) 0.0250(12) 0.096(3) 0.000 0.000 -0.0048(15)
C4 0.0218(12) 0.0218(12) 0.100(3) 0.000 0.000 -0.0072(16)
C5 0.040(4) 0.037(4) 0.093(2) -0.014(2) 0.007(2) -0.019(4)
C6 0.039(4) 0.042(4) 0.095(3) -0.006(2) 0.011(2) -0.021(4)
C7 0.0227(11) 0.0227(11) 0.090(3) 0.000 0.000 -0.0057(15)
C8 0.0203(11) 0.0203(11) 0.097(3) 0.000 0.000 -0.0017(14)
O2 0.035(3) 0.035(3) 0.065(5) 0.000 0.000 0.000
O3 0.066(3) 0.066(3) 0.083(4) 0.000 0.000 0.000

_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
Zn1 N1 2.067(3) . ?
Zn1 O2 2.158(9) . ?
Zn2 O3 1.995(5) . ?
Zn2 O1 2.025(2) . ?
Zn2 Zn2 2.8755(13) 17_557 ?
O1 C8 1.247(3) . ?
N1 C1 1.373(3) . ?
N1 Zn1 2.067(3) 17_667 ?
C1 C3 1.395(3) . ?
C1 C2 1.444(4) . ?
C2 C2 1.335(6) 21_565 ?
C2 H2 0.9500 . ?
C3 C4 1.505(5) . ?
C4 C5 1.387(5) . ?
C4 C5 1.387(5) 24 ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C6 1.376(5) 24 ?
C7 C8 1.499(5) . ?
O2 H2O 0.9224 . ?
O3 H3O 0.9233 . ?

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
N1 Zn1 N1 88.456(11) 19_567 17_667 ?
N1 Zn1 N1 161.11(6) 19_567 3_655 ?
N1 Zn1 N1 88.456(11) 17_667 3_655 ?
N1 Zn1 N1 88.456(11) 19_567 . ?
N1 Zn1 N1 161.11(6) 17_667 . ?
N1 Zn1 N1 88.456(11) 3_655 . ?
N1 Zn1 O2 99.45(3) 19_567 . ?
N1 Zn1 O2 99.45(3) 17_667 . ?
N1 Zn1 O2 99.45(3) 3_655 . ?
N1 Zn1 O2 99.45(3) . . ?
O3 Zn2 O1 99.32(8) . 2 ?
O3 Zn2 O1 99.32(8) . 3 ?
O1 Zn2 O1 88.50(3) 2 3 ?
O3 Zn2 O1 99.32(8) . . ?
O1 Zn2 O1 161.35(16) 2 . ?
O1 Zn2 O1 88.50(3) 3 . ?
O3 Zn2 O1 99.32(8) . 4 ?
O1 Zn2 O1 88.50(3) 2 4 ?
O1 Zn2 O1 161.35(16) 3 4 ?
O1 Zn2 O1 88.50(3) . 4 ?
O3 Zn2 Zn2 180.000(1) . 17_557 ?
O1 Zn2 Zn2 80.68(8) 2 17_557 ?
O1 Zn2 Zn2 80.68(8) 3 17_557 ?
O1 Zn2 Zn2 80.68(8) . 17_557 ?
O1 Zn2 Zn2 80.68(8) 4 17_557 ?
C8 O1 Zn2 126.5(2) . . ?
C1 N1 C1 106.7(3) . 21_565 ?
C1 N1 Zn1 126.09(14) . 17_667 ?
C1 N1 Zn1 126.09(14) 21_565 17_667 ?
C1 N1 Zn1 126.09(14) . . ?
C1 N1 Zn1 126.09(14) 21_565 . ?
N1 C1 C3 125.4(3) . . ?
N1 C1 C2 109.2(2) . . ?
C3 C1 C2 125.5(3) . . ?
C2 C2 C1 107.48(17) 21_565 . ?
C2 C2 H2 126.3 21_565 . ?
C1 C2 H2 126.3 . . ?
C1 C3 C1 126.0(4) 7_557 . ?
C1 C3 C4 117.02(18) 7_557 . ?
C1 C3 C4 117.02(18) . . ?
C5 C4 C5 119.1(5) 7_557 . ?
C5 C4 C5 113.6(5) 18_557 . ?
C5 C4 C5 113.6(5) 7_557 24 ?
C5 C4 C5 119.1(5) 18_557 24 ?
C5 C4 C3 120.5(2) 7_557 . ?
C5 C4 C3 120.5(2) 18_557 . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 C3 120.5(2) 24 . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C6 118.8(5) 24 18_557 ?
C6 C7 C6 113.5(5) . 18_557 ?
C6 C7 C6 113.5(5) 24 7_557 ?
C6 C7 C6 118.8(5) . 7_557 ?
C6 C7 C8 120.6(2) 24 . ?
C6 C7 C8 120.6(2) . . ?
C6 C7 C8 120.6(2) 18_557 . ?
C6 C7 C8 120.6(2) 7_557 . ?
O1 C8 O1 125.7(4) 18_557 . ?
O1 C8 C7 117.15(19) 18_557 . ?
O1 C8 C7 117.15(19) . . ?
Zn1 O2 H2O 112.6 . . ?
Zn2 O3 H3O 118.0 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.262
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.108

# start Validation Reply Form

_vrf_PLAT049_c7ch30-i4mmmsq      
;
PROBLEM: Calculated Density less than 1.0 gcm-3 ......... 0.71
RESPONSE: Metal-organic framework structure may have density less than
1.0 gcm-3 becasue of empty voids. In this case the calculated density
is based on the model without disordered solvent molecules (DEF or MeOH)
in the voids.
;

_vrf_PLAT094_c7ch30-i4mmmsq      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.11
RESPONSE: We do suspect a kind of twinning based on the data and
crystal morphology (star-shape). But the list of most disagreeable
reflections did not indicate a clear twin law.
;

_vrf_PLAT242_c7ch30-i4mmmsq      
;
PROBLEM: Check Low Ueq as Compared to Neighbors for Zn2
RESPONSE: Zn2 has more rigid bonding environment than its neighbors.
;

_vrf_PLAT250_c7ch30-i4mmmsq      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.02
RESPONSE: Like graphite this layer structure has strong bonds along the
layer i.e. ab plane and much weaker interactions along the c axis.
Therefore, systematically atoms move more freely along the c axis than
in the ab plane.
;

_vrf_DIFMX01_c7ch30-i4mmmsq      
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 2.262
Test value = 2.250
RESPONSE: This indicates a possible twinning.
;

_vrf_DIFMX02_c7ch30-i4mmmsq      
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
RESPONSE: Highest peak 2.26 is at 0.0000 0.0000 0.1361, which is
0.94 \%A from Zn2.
;

_vrf_PLAT076_c7ch30-i4mmmsq      
;
PROBLEM: Occupancy 0.50 less than 1.0 for Sp.pos . H3O
RESPONSE: H3O is disordered in two positions along a 4-fold axis, so
its occupancy is refined as 0.25 for each position.
;

_vrf_PLAT241_c7ch30-i4mmmsq      
;
PROBLEM: Check High Ueq as Compared to Neighbors for O1
RESPONSE: The Ueq of O1 should be higher than that of its bonded Zn2
atom, which has six coordinated neighbors.
;

_vrf_PLAT301_c7ch30-i4mmmsq      
;
PROBLEM: Main Residue Disorder ......................... 21.00 Perc.
RESPONSE: This MOF structure suffers a large fraction of disorder like
many others.
;

_vrf_PLAT602_c7ch30-i4mmmsq      
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: Yes, this MOF contains a lot of voids, which are ocuppied by
disordered solvent molecules (DEF or MeOH).
;

_vrf_PLAT860_c7ch30-i4mmmsq      
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 2
RESPONSE: DFIX 0.90 0.02 O2 H2O
DFIX 0.90 0.02 O3 H3O
;

# end Validation Reply Form

# Attachment 'c7ch35-i4mmmsq.cif'

data_c7ch35-i4mmmsq
_database_code_depnum_ccdc_archive 'CCDC 652597'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H30 N4 O11 Zn3'
_chemical_formula_sum            'C48 H30 N4 O11 Zn3'
_chemical_formula_weight         1034.87

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2 '

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

_cell_length_a                   16.6940(10)
_cell_length_b                   16.6940(10)
_cell_length_c                   18.5799(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5178.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6692
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.92

_exptl_crystal_description       plate
_exptl_crystal_colour            dark_purple
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            29596
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.06
_reflns_number_total             1496
_reflns_number_gt                1195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0963P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1496
_refine_ls_number_parameters     98
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.036 0.240 0.215 3418.8 805.3

_platon_squeeze_details          
;
Disordered, independent solvent molecules were eliminated from the refinement
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].

R factors before data are squeezed:
_refine_ls_R_factor_all 0.1223
_refine_ls_R_factor_gt 0.1022
_refine_ls_wR_factor_ref 0.3491
_refine_ls_wR_factor_gt 0.3232
;

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
Zn1 Zn 0.5000 0.5000 0.966217(2) 0.04575(1) Uani 0.50 8 d SP . .
Zn2 Zn 0.0000 0.0000 0.921728(1) 0.04569(0) Uani 1 8 d SD . .
N1 N 0.378427(5) 0.5000 0.981533(6) 0.05081(5) Uani 0.50 2 d SP . .
C1 C 0.329095(4) 0.434279(4) 0.983357(7) 0.06293(4) Uani 0.50 1 d P . .
C2 C 0.247180(4) 0.459305(4) 0.984109(7) 0.06814(4) Uani 0.50 1 d P . .
H2 H 0.2024 0.4262 0.9845 0.082 Uiso 0.50 1 calc PR . .
C3 C 0.354379(4) 0.354379(4) 0.983096(9) 0.06089(6) Uani 0.50 2 d SP A .
C4 C 0.290756(4) 0.290756(4) 0.985299(6) 0.05073(4) Uani 0.50 2 d SPD . .
O1A O 0.083030(7) 0.090339(7) 0.938574(6) 0.06948(2) Uani 0.25 1 d PD . -1
C5A C 0.261090(13) 0.257078(12) 0.922898(7) 0.08537(4) Uani 0.50 2 d SPD A -1
H5A H 0.2769 0.2775 0.8785 0.102 Uiso 0.50 2 calc SPR A -1
C6A C 0.207989(11) 0.193190(11) 0.925567(8) 0.06533(4) Uani 0.25 1 d PD A -1
H6A H 0.1965 0.1644 0.8840 0.078 Uiso 0.25 1 calc PR A -1
O1B O 0.091657(6) 0.073314(7) 0.942747(6) 0.06948(2) Uani 0.25 1 d PD . -2
C5B C 0.254595(12) 0.270057(12) 0.950423(7) 0.08537(4) Uani 0.25 1 d PD . -2
H5B H 0.2719 0.2936 0.9078 0.102 Uiso 0.25 1 calc PR . -2
C6B C 0.192853(11) 0.214663(10) 0.948872(8) 0.06533(4) Uani 0.25 1 d PD . -2
H6B H 0.1650 0.2059 0.9062 0.078 Uiso 0.25 1 calc PR . -2
C7 C 0.172207(3) 0.172207(3) 0.989973(7) 0.05493(4) Uani 0.50 2 d SPD . .
C8 C 0.109065(3) 0.109065(3) 0.993906(9) 0.05963(3) Uani 0.50 2 d SPD . .
O2 O 0.5000 0.5000 0.845067(13) 0.07175(7) Uani 0.50 8 d SPD . .
H2O H 0.535528(18) 0.535528(18) 0.825127(16) 0.086 Uiso 0.25 2 d SPRD . .
O3 O 0.0000 0.0000 0.816528(7) 0.09489(5) Uani 1 8 d SD . .
H3O H 0.0000 0.0489 0.7918 0.114 Uiso 0.50 2 d SPRD . .

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
Zn1 0.02508(1) 0.02508(1) 0.08709(2) 0.000 0.000 0.000
Zn2 0.02987(0) 0.02987(0) 0.07732(1) 0.000 0.000 0.000
N1 0.02514(4) 0.02440(3) 0.10290(13) 0.000 -0.00407(5) 0.000
C1 0.02834(3) 0.03308(3) 0.12738(12) 0.00292(5) 0.00111(5) -0.00371(3)
C2 0.02716(3) 0.04307(4) 0.13418(12) -0.00080(6) 0.00127(5) -0.00338(3)
C3 0.03122(3) 0.03122(3) 0.12022(17) -0.00200(5) -0.00200(5) -0.00600(4)
C4 0.03323(3) 0.03323(3) 0.08573(12) -0.00042(4) -0.00042(4) -0.00596(4)
O1A 0.04011(3) 0.03937(3) 0.12897(4) -0.01128(4) 0.00731(4) -0.01282(2)
C5A 0.10530(7) 0.08009(7) 0.07071(9) 0.00833(7) -0.00757(7) -0.05831(4)
C6A 0.05487(6) 0.05626(7) 0.08486(9) -0.01305(6) -0.00129(6) -0.02144(4)
O1B 0.04011(3) 0.03937(3) 0.12897(4) -0.01128(4) 0.00731(4) -0.01282(2)
C5B 0.10530(7) 0.08009(7) 0.07071(9) 0.00833(7) -0.00757(7) -0.05831(4)
C6B 0.05487(6) 0.05626(7) 0.08486(9) -0.01305(6) -0.00129(6) -0.02144(4)
C7 0.03614(3) 0.03614(3) 0.09252(9) 0.00183(6) 0.00183(6) -0.01029(4)
C8 0.02886(2) 0.02886(2) 0.12117(9) -0.00366(10) -0.00366(10) -0.00142(3)
O2 0.06594(8) 0.06594(8) 0.08337(13) 0.000 0.000 0.000
O3 0.08826(5) 0.08826(5) 0.10816(10) 0.000 0.000 0.000

_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
Zn1 N1 2.04939(14) 2_665 ?
Zn1 N1 2.04939(14) 4_565 ?
Zn1 N1 2.04939(14) . ?
Zn1 N1 2.04939(14) 3_655 ?
Zn1 O2 2.2510(3) . ?
Zn2 O3 1.9546(2) . ?
Zn2 O1B 1.99793(16) 24 ?
Zn2 O1B 1.99793(16) 2 ?
Zn2 O1B 1.99793(16) . ?
Zn2 O1B 1.99793(16) 23 ?
Zn2 O1B 1.99793(16) 22 ?
Zn2 O1B 1.99793(16) 3 ?
Zn2 O1B 1.99793(16) 4 ?
Zn2 O1B 1.99793(16) 21 ?
Zn2 O1A 2.07212(17) 24 ?
Zn2 O1A 2.07212(17) . ?
Zn2 O1A 2.07212(17) 23 ?
N1 C1 1.37227(12) . ?
N1 C1 1.37227(11) 21_565 ?
N1 Zn1 2.24977(14) 17_667 ?
C1 C3 1.39905(11) . ?
C1 C2 1.42995(14) . ?
C2 C2 1.35872(17) 21_565 ?
C2 H2 0.9300 . ?
C3 C1 1.39905(12) 24 ?
C3 C4 1.50263(16) . ?
C4 C5A 1.3804(2) . ?
C4 C5B 1.3821(2) 18_557 ?
C4 C5B 1.3821(2) 7_557 ?
O1A C8 1.1591(2) . ?
C5A C6A 1.3877(3) . ?
C5A H5A 0.9300 . ?
C6A C7 1.3826(2) . ?
C6A H6A 0.9300 . ?
O1B C8 1.1594(2) . ?
C5B C4 1.3821(2) 18_557 ?
C5B C6B 1.3851(3) . ?
C5B H5B 0.9300 . ?
C6B C7 1.3828(2) 18_557 ?
C6B H6B 0.9300 . ?
C7 C6A 1.3826(2) 24 ?
C7 C6B 1.3828(2) 18_557 ?
C7 C6B 1.3828(2) 7_557 ?
C7 C8 1.49250(14) . ?
C8 O1A 1.1591(2) 24 ?
C8 O1B 1.1594(2) 24 ?
C8 O1B 1.3513(2) 18_557 ?
C8 O1B 1.3513(2) 7_557 ?
O2 H2O 0.9170 . ?
O3 H3O 0.9367 . ?

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
N1 Zn1 N1 88.895(1) 2_665 4_565 ?
N1 Zn1 N1 164.037(7) 2_665 . ?
N1 Zn1 N1 88.895(1) 4_565 . ?
N1 Zn1 N1 88.895(1) 2_665 3_655 ?
N1 Zn1 N1 164.037(7) 4_565 3_655 ?
N1 Zn1 N1 88.895(1) . 3_655 ?
N1 Zn1 O2 97.982(3) 2_665 . ?
N1 Zn1 O2 97.982(3) 4_565 . ?
N1 Zn1 O2 97.982(3) . . ?
N1 Zn1 O2 97.982(3) 3_655 . ?
O3 Zn2 O1B 101.272(3) . 24 ?
O3 Zn2 O1B 101.272(3) . 2 ?
O1B Zn2 O1B 154.170(7) 24 2 ?
O3 Zn2 O1B 101.272(3) . . ?
O1B Zn2 O1B 157.456(7) 2 . ?
O3 Zn2 O1B 101.272(3) . 23 ?
O1B Zn2 O1B 157.456(7) 24 23 ?
O1B Zn2 O1B 154.170(7) . 23 ?
O3 Zn2 O1B 101.272(3) . 22 ?
O1B Zn2 O1B 87.810(1) 24 22 ?
O1B Zn2 O1B 75.553(6) 2 22 ?
O1B Zn2 O1B 99.966(6) . 22 ?
O1B Zn2 O1B 87.810(1) 23 22 ?
O3 Zn2 O1B 101.272(3) . 3 ?
O1B Zn2 O1B 75.553(6) 24 3 ?
O1B Zn2 O1B 87.810(1) 2 3 ?
O1B Zn2 O1B 87.810(1) . 3 ?
O1B Zn2 O1B 99.966(6) 23 3 ?
O3 Zn2 O1B 101.272(3) . 4 ?
O1B Zn2 O1B 99.966(6) 24 4 ?
O1B Zn2 O1B 87.810(1) 2 4 ?
O1B Zn2 O1B 87.810(1) . 4 ?
O1B Zn2 O1B 75.553(6) 23 4 ?
O1B Zn2 O1B 154.170(7) 22 4 ?
O1B Zn2 O1B 157.456(7) 3 4 ?
O3 Zn2 O1B 101.272(3) . 21 ?
O1B Zn2 O1B 87.810(1) 24 21 ?
O1B Zn2 O1B 99.966(6) 2 21 ?
O1B Zn2 O1B 75.553(6) . 21 ?
O1B Zn2 O1B 87.810(1) 23 21 ?
O1B Zn2 O1B 157.456(7) 22 21 ?
O1B Zn2 O1B 154.170(7) 3 21 ?
O3 Zn2 O1A 98.688(3) . 24 ?
O1B Zn2 O1A 159.661(5) 2 24 ?
O1B Zn2 O1A 158.221(5) 23 24 ?
O1B Zn2 O1A 96.782(5) 22 24 ?
O1B Zn2 O1A 84.492(5) 3 24 ?
O1B Zn2 O1A 92.116(5) 4 24 ?
O1B Zn2 O1A 79.796(5) 21 24 ?
O3 Zn2 O1A 98.688(3) . . ?
O1B Zn2 O1A 158.222(5) 2 . ?
O1B Zn2 O1A 159.661(5) 23 . ?
O1B Zn2 O1A 92.116(5) 22 . ?
O1B Zn2 O1A 79.796(5) 3 . ?
O1B Zn2 O1A 96.782(5) 4 . ?
O1B Zn2 O1A 84.492(5) 21 . ?
O3 Zn2 O1A 98.688(3) . 23 ?
O1B Zn2 O1A 158.221(5) 24 23 ?
O1B Zn2 O1A 4.654(5) 2 23 ?
O1B Zn2 O1A 159.661(5) . 23 ?
O1B Zn2 O1A 9.004(5) 23 23 ?
O1B Zn2 O1A 79.796(5) 22 23 ?
O1B Zn2 O1A 92.116(5) 3 23 ?
O1B Zn2 O1A 84.492(5) 4 23 ?
O1B Zn2 O1A 96.782(5) 21 23 ?
O1A Zn2 O1A 162.624(6) 24 23 ?
O1A Zn2 O1A 161.971(6) . 23 ?
C1 N1 C1 106.168(8) . 21_565 ?
C1 N1 Zn1 126.709(4) . . ?
C1 N1 Zn1 126.709(4) 21_565 . ?
C1 N1 Zn1 122.055(5) . 17_667 ?
C1 N1 Zn1 122.055(5) 21_565 17_667 ?
N1 C1 C3 125.529(7) . . ?
N1 C1 C2 109.912(6) . . ?
C3 C1 C2 124.549(7) . . ?
C2 C2 C1 106.988(4) 21_565 . ?
C2 C2 H2 126.5 21_565 . ?
C1 C2 H2 126.5 . . ?
C1 C3 C1 125.118(9) 24 . ?
C1 C3 C4 117.423(4) 24 . ?
C1 C3 C4 117.423(5) . . ?
C5A C4 C5B 117.855(14) . 18_557 ?
C5A C4 C5B 117.269(14) . 7_557 ?
C5A C4 C3 121.238(13) . . ?
C5B C4 C3 120.598(13) 18_557 . ?
C5B C4 C3 120.598(13) 7_557 . ?
C8 O1A Zn2 125.527(10) . . ?
C4 C5A C6A 120.809(13) . . ?
C4 C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C7 C6A C5A 120.109(13) . . ?
C7 C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C8 O1B Zn2 131.880(10) . . ?
C4 C5B C6B 120.661(14) 18_557 . ?
C4 C5B H5B 119.7 18_557 . ?
C6B C5B H5B 119.7 . . ?
C7 C6B C5B 120.703(14) 18_557 . ?
C7 C6B H6B 119.6 18_557 . ?
C5B C6B H6B 119.6 . . ?
C6A C7 C6B 115.252(13) 24 18_557 ?
C6A C7 C6B 118.271(13) . 18_557 ?
C6A C7 C6B 118.271(13) 24 7_557 ?
C6A C7 C6B 115.252(12) . 7_557 ?
C6A C7 C8 121.766(13) 24 . ?
C6A C7 C8 121.766(13) . . ?
C6B C7 C8 119.854(13) 18_557 . ?
C6B C7 C8 119.854(14) 7_557 . ?
O1A C8 O1B 123.293(11) 24 18_557 ?
O1A C8 O1B 124.944(11) . 18_557 ?
O1B C8 O1B 119.518(13) 24 18_557 ?
O1B C8 O1B 115.648(13) . 18_557 ?
O1A C8 O1B 124.944(11) 24 7_557 ?
O1A C8 O1B 123.293(11) . 7_557 ?
O1B C8 O1B 115.648(13) 24 7_557 ?
O1B C8 O1B 119.518(13) . 7_557 ?
O1A C8 C7 114.323(14) 24 . ?
O1A C8 C7 114.323(14) . . ?
O1B C8 C7 120.030(14) 24 . ?
O1B C8 C7 120.030(14) . . ?
O1B C8 C7 120.429(12) 18_557 . ?
O1B C8 C7 120.429(12) 7_557 . ?
Zn1 O2 H2O 113.8 . . ?
Zn2 O3 H3O 119.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061

# start Validation Reply Form

_vrf_PLAT230_c7ch35-i4mmmsq      
;
PROBLEM:
Hirshfeld Test Diff for C7 - C6B .. 167.46 su
Hirshfeld Test Diff for C6B - C5A_u .. 101.74 su
Hirshfeld Test Diff for N1 - C1 .. 28.87 su
Hirshfeld Test Diff for C1 - C2_m .. 18.71 su
Hirshfeld Test Diff for C2 - C1_m .. 18.71 su
Hirshfeld Test Diff for C3 - C4 .. 19.01 su
Hirshfeld Test Diff for C4 - C5A .. 71.67 su
Hirshfeld Test Diff for C4 - C5B .. 22.54 su
Hirshfeld Test Diff for C5A - C6A .. 24.54 su
Hirshfeld Test Diff for C5A - C6B .. 33.99 su
Hirshfeld Test Diff for C7 - C6A .. 54.68 su
Hirshfeld Test Diff for C5B - C6A .. 56.61 su
Hirshfeld Test Diff for C5B - C6B .. 23.06 su
Hirshfeld Test Diff for C5B - C4_h .. 85.84 su
Hirshfeld Test Diff for C5B - C5A_u .. 90.56 su
Hirshfeld Test Diff for C5B - C6A_u .. 49.89 su
Hirshfeld Test Diff for C6A - C7_h .. 10.38 su
Hirshfeld Test Diff for C6A - C5A_u .. 51.13 su
Hirshfeld Test Diff for C6A - C5B_u .. 49.89 su
Hirshfeld Test Diff for C6A - C6B_u .. 58.76 su
Hirshfeld Test Diff for C6B - C7_h .. 76.58 su
Hirshfeld Test Diff for C6B - C6A_u .. 58.76 su
RESPONSE: These atoms are disordered.
;

_vrf_PLAT049_c7ch35-i4mmmsq      
;
PROBLEM: Calculated Density less than 1.0 gcm-3 ......... 0.66
RESPONSE: Metal-organic framework structure may have density less than
1.0 gcm-3 becasue of empty voids. In this case the calculated density
is based on the model without disordered solvent molecules (DEF or MeOH)
in the voids.
;

_vrf_PLAT242_c7ch35-i4mmmsq      
;
PROBLEM:
Check Low Ueq as Compared to Neighbors for Zn2
Check Low Ueq as Compared to Neighbors for Zn1
RESPONSE: Zn2 and Zn1 have more rigid bonding environments than its
neighbors.
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_vrf_PLAT301_c7ch35-i4mmmsq      
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PROBLEM: Main Residue Disorder ......................... 36.00 Perc.
RESPONSE: This MOF structure suffers a large fraction of disorder.
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_vrf_PLAT420_c7ch35-i4mmmsq      
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PROBLEM: D-H Without Acceptor O3 - *H3O ... ?
RESPONSE: The possible acceptors are solvent molecules (DEF or MEOH).
They are disordered and squeezed by PLATON without refinment.
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_vrf_CHEMW03_c7ch35-i4mmmsq      
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PROBLEM: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.99 <> 1.01
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_weight 1034.87
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 52.00 624.57
H 1.01 34.00 34.27
N 14.01 4.00 56.03
O 16.00 11.00 175.99
Zn 65.39 3.00 196.17
Calculated formula weight 1087.03
RESPONSE: Shelx and Platon have different algorithms to count the number
of disordered atoms at special positions.
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_vrf_PLAT076_c7ch35-i4mmmsq      
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PROBLEM:
Occupancy 0.50 less than 1.0 for Sp.pos . N1
Occupancy 0.50 less than 1.0 for Sp.pos . C3
Occupancy 0.50 less than 1.0 for Sp.pos . C4
Occupancy 0.50 less than 1.0 for Sp.pos . C5A
Occupancy 0.50 less than 1.0 for Sp.pos . H5A
Occupancy 0.50 less than 1.0 for Sp.pos . C7
Occupancy 0.50 less than 1.0 for Sp.pos . C8
Occupancy 0.50 less than 1.0 for Sp.pos . H3O
RESPONSE: These atoms are disordered and refined with half occupancy.
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_vrf_PLAT241_c7ch35-i4mmmsq      
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PROBLEM:
Check High Ueq as Compared to Neighbors for C5A
Check High Ueq as Compared to Neighbors for C5B
RESPONSE: C5A and C5B are strongly disordered.
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_vrf_PLAT250_c7ch35-i4mmmsq      
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PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.91
RESPONSE: Like graphite this layer structure has strong bonds along the
layer i.e. ab plane and much weaker interactions along the c axis.
Therefore, systematically atoms move more freely along the c axis than
in the ab plane.
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_vrf_PLAT602_c7ch35-i4mmmsq      
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PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: Yes, this MOF contains a lot of voids, which are ocuppied by
disordered solvent molecules (DEF or MeOH).
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_vrf_FORMU01_c7ch35-i4mmmsq      
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PROBLEM: There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C48 H30 N4 O11 Zn3
Atom count from the _atom_site data: C52 H34 N4 O11 Zn3
RESPONSE: Shelx and Platon have different algorithms to count the number
of disordered atoms at special positions.
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_vrf_CELLZ01_c7ch35-i4mmmsq      
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PROBLEM: Difference between formula and atom_site contents detected.
ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C48 H30 N4 O11 Zn3
TEST: Compare cell contents of formula and atom_site data

atom Z*formula cif sites diff
C 96.00 104.00 -8.00
H 60.00 68.00 -8.00
N 8.00 8.00 0.00
O 22.00 22.00 0.00
Zn 6.00 6.00 0.00
RESPONSE: Shelx and Platon have different algorithms to count the number
of disordered atoms at special positions.
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_vrf_PLAT860_c7ch35-i4mmmsq      
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PROBLEM: Note: Number of Least-Squares Restraints ....... 10
RESPONSE:
DFIX 1.39 0.01 C4 C5A C7 C6A
DFIX 1.39 0.01 C4_$4 C5B C7_$4 C6B
DFIX 1.46 0.01 C7 C8
DFIX 2.00 0.01 Zn2 O1B
DFIX 0.90 0.02 O2 H2O
DFIX 0.90 0.02 O3 H3O
DFIX 1.16 0.01 C8 O1A C8 O1B
EADP C5A C5B
EADP C6A C6B
EADP O1A O1B
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# end Validation Reply Form


