# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2013

# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is � The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_PCN-82
_database_code_depnum_ccdc_archive 'CCDC 846791'
#TrackingRef '7438_web_deposit_cif_file_0_WeigangLu_1317458825.1-sr.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Cu2 N2 O12'
_chemical_formula_sum            'C36 H24 Cu2 N2 O12'
_chemical_formula_weight         803.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   40.026(6)
_cell_length_b                   40.026(6)
_cell_length_c                   40.026(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     64123(16)
_cell_formula_units_Z            24
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.1785
_cell_measurement_theta_max      11.7235

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    0.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9792
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.40663
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         15ID-B
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75012
_diffrn_reflns_av_R_equivalents  0.2448
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.50
_diffrn_reflns_theta_max         13.06
_reflns_number_total             2305
_reflns_number_gt                1547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2305
_refine_ls_number_parameters     90
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1254
_refine_ls_wR_factor_ref         0.3269
_refine_ls_wR_factor_gt          0.3149
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.002 -0.004 -0.002 45868 14233 ' '
_platon_squeeze_details          
;
;

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
Cu1 Cu 0.0000 0.0000 0.17280(3) 0.0692(8) Uani 1 8 d S . .
Cu2 Cu 0.0000 0.0000 0.23844(4) 0.0820(8) Uani 1 8 d S . .
O1 O -0.04871(11) 0.0000 0.17679(10) 0.0846(14) Uani 1 2 d S . .
O2 O -0.04844(13) 0.0000 0.23417(11) 0.1063(17) Uani 1 2 d S . .
O3 O 0.0000 0.0000 0.11905(18) 0.085(2) Uani 1 8 d S . .
O4 O 0.0000 0.0000 0.2927(2) 0.112(3) Uani 1 8 d S . .
O5 O -0.2065(6) 0.0557(6) 0.2472(7) 0.313(17) Uiso 0.25 1 d PD . .
C10 C -0.1838(6) 0.0549(6) 0.2717(7) 0.376 Uiso 0.25 1 d PRD . .
H10A H -0.1923 0.0669 0.2912 0.470 Uiso 0.25 1 calc PR . .
H10B H -0.1631 0.0655 0.2639 0.470 Uiso 0.25 1 calc PR . .
H10C H -0.1792 0.0316 0.2778 0.470 Uiso 0.25 1 calc PR . .
N1 N -0.2008(3) 0.0000 0.2008(3) 0.181(5) Uani 1 4 d SDU . .
C1 C -0.06146(18) 0.0000 0.2045(2) 0.103(2) Uani 1 2 d S . .
C2 C -0.1001(2) 0.0000 0.2048(2) 0.120(3) Uani 1 2 d SU . .
C3 C -0.1155(2) 0.0000 0.1750(2) 0.121(3) Uani 1 2 d SU . .
H3 H -0.1030 0.0000 0.1548 0.145 Uiso 1 2 calc SR . .
C4 C -0.1514(2) 0.0000 0.1744(2) 0.117(3) Uani 1 2 d SU . .
C5 C -0.1654(3) 0.0000 0.2052(3) 0.141(3) Uani 1 2 d SU . .
C6 C -0.1490(3) 0.0000 0.2355(3) 0.176(5) Uani 1 2 d SU . .
H6 H -0.1608 0.0000 0.2561 0.211 Uiso 1 2 calc SR . .
C7 C -0.1167(3) 0.0000 0.2344(3) 0.144(4) Uani 1 2 d SU . .
H7 H -0.1044 0.0000 0.2546 0.172 Uiso 1 2 calc SR . .
C8 C -0.2278(3) 0.0000 0.2278(3) 0.176(5) Uani 1 4 d SDU . .
C9 C -0.2270(3) 0.0288(4) 0.2480(3) 0.189(8) Uani 0.50 1 d PDU . .


_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
Cu1 O1 1.956(4) 4 ?
Cu1 O1 1.956(4) 2 ?
Cu1 O1 1.956(4) 3 ?
Cu1 O1 1.956(4) . ?
Cu1 O3 2.151(7) . ?
Cu1 Cu2 2.627(2) . ?
Cu2 O2 1.946(5) 2 ?
Cu2 O2 1.946(5) 4 ?
Cu2 O2 1.946(5) . ?
Cu2 O2 1.946(5) 3 ?
Cu2 O4 2.173(9) . ?
O1 C1 1.222(8) . ?
O2 C1 1.296(8) . ?
O5 C10 1.3355 . ?
O5 C9 1.354(18) . ?
N1 C5 1.429(12) 119 ?
N1 C5 1.430(12) . ?
N1 C8 1.528(15) . ?
C1 C2 1.545(11) . ?
C2 C3 1.343(11) . ?
C2 C7 1.359(11) . ?
C3 C4 1.439(11) . ?
C4 C4 1.301(17) 119 ?
C4 C5 1.353(11) . ?
C5 C6 1.378(14) . ?
C6 C7 1.294(14) . ?
C8 C9 1.410(14) . ?
C8 C9 1.410(14) 105 ?
C8 C9 1.410(14) 24 ?
C8 C9 1.410(14) 119 ?
C9 C9 1.19(3) 119 ?
C9 C9 1.415(17) 168_455 ?
C9 C9 1.85(2) 57_455 ?

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
O1 Cu1 O1 170.6(3) 4 2 ?
O1 Cu1 O1 89.61(2) 4 3 ?
O1 Cu1 O1 89.61(2) 2 3 ?
O1 Cu1 O1 89.62(2) 4 . ?
O1 Cu1 O1 89.62(2) 2 . ?
O1 Cu1 O1 170.6(3) 3 . ?
O1 Cu1 O3 94.68(13) 4 . ?
O1 Cu1 O3 94.68(13) 2 . ?
O1 Cu1 O3 94.68(13) 3 . ?
O1 Cu1 O3 94.68(13) . . ?
O1 Cu1 Cu2 85.32(13) 4 . ?
O1 Cu1 Cu2 85.32(13) 2 . ?
O1 Cu1 Cu2 85.32(13) 3 . ?
O1 Cu1 Cu2 85.32(13) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 169.9(3) 2 4 ?
O2 Cu2 O2 89.56(2) 2 . ?
O2 Cu2 O2 89.56(2) 4 . ?
O2 Cu2 O2 89.55(2) 2 3 ?
O2 Cu2 O2 89.55(2) 4 3 ?
O2 Cu2 O2 169.9(3) . 3 ?
O2 Cu2 O4 95.04(13) 2 . ?
O2 Cu2 O4 95.04(13) 4 . ?
O2 Cu2 O4 95.04(13) . . ?
O2 Cu2 O4 95.04(13) 3 . ?
O2 Cu2 Cu1 84.96(13) 2 . ?
O2 Cu2 Cu1 84.96(13) 4 . ?
O2 Cu2 Cu1 84.96(13) . . ?
O2 Cu2 Cu1 84.96(13) 3 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 119.4(5) . . ?
C1 O2 Cu2 118.8(5) . . ?
C10 O5 C9 112.0(6) . . ?
C5 N1 C5 104.0(14) 119 . ?
C5 N1 C8 128.0(7) 119 . ?
C5 N1 C8 128.0(7) . . ?
O1 C1 O2 131.6(7) . . ?
O1 C1 C2 115.0(7) . . ?
O2 C1 C2 113.4(7) . . ?
C3 C2 C7 123.3(10) . . ?
C3 C2 C1 117.0(8) . . ?
C7 C2 C1 119.8(9) . . ?
C2 C3 C4 118.3(8) . . ?
C4 C4 C5 110.6(6) 119 . ?
C4 C4 C3 135.9(5) 119 . ?
C5 C4 C3 113.4(8) . . ?
C4 C5 C6 127.3(11) . . ?
C4 C5 N1 107.3(11) . . ?
C6 C5 N1 125.4(11) . . ?
C7 C6 C5 116.3(13) . . ?
C6 C7 C2 121.4(12) . . ?
C9 C8 C9 109.8(13) . 105 ?
C9 C8 C9 134.2(17) . 24 ?
C9 C8 C9 50.1(10) 105 24 ?
C9 C8 C9 50.1(10) . 119 ?
C9 C8 C9 134.2(17) 105 119 ?
C9 C8 C9 109.8(13) 24 119 ?
C9 C8 N1 112.9(9) . . ?
C9 C8 N1 112.9(9) 105 . ?
C9 C8 N1 112.9(9) 24 . ?
C9 C8 N1 112.9(9) 119 . ?
C9 C9 O5 114.3(6) 119 . ?
C9 C9 C8 65.0(5) 119 . ?
O5 C9 C8 130.6(17) . . ?
C9 C9 C9 89.996(6) 119 168_455 ?
O5 C9 C9 116.5(14) . 168_455 ?
C8 C9 C9 112.9(9) . 168_455 ?
C9 C9 C9 49.9(7) 119 57_455 ?
O5 C9 C9 127.3(10) . 57_455 ?
C8 C9 C9 91.4(10) . 57_455 ?
C9 C9 C9 40.1(7) 168_455 57_455 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        13.06
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.143

_vrf_RINTA01_PCN-82              
;
PROBLEM: The value of Rint is greater than 0.18
Rint given 0.245
RESPONSE: We think the very high Rint value is due to the fact that there
are many severely disordered solvent molecules in the pores of PCN-82. We
made several attempts to obtain better quality data for this structure,
however, due to poor crystal quality and very weak diffraction, the Rint
value is high. We are confident the structural framework characterization
is valid.
;

_vrf_THETM01_PCN-82              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5557
RESPONSE: A full set of data was collected, however the very high angle
data was dominated by noise [I/sigma(I) < 1.0] and was omitted. So the
diffraction of the crystal was rather weak and there was just no
significant intensity at angles > 11.72 deg. We have tried to our best
to get big crystal with stronger diffraction, however we fail. This
arbitrary theta limit is inappropriate for highly porous structures.
It would rule out some MOF structures.
;

_vrf_PLAT020_PCN-82              
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.245
RESPONSE: We think the very high Rint value is due to the fact that there
are many severely disordered solvent molecules in the pores of PCN-82. We
made several attempts to obtain better quality data for this structure,
however, due to poor crystal quality and very weak diffraction, the Rint
value is high. We are confident the structural framework characterization
is valid.
;

_vrf_PLAT049_PCN-82              
;
PROBLEM: Calculated Density less than 1.0 gcm-3 ......... 0.4957
RESPONSE: We have used SQEEZE procedure to remove solvent electron
density from pores of the MOF, hence the calculated density does
not include this data.
;

_vrf_PLAT230_PCN-82              
;
PROBLEM: Hirshfeld Test Diff for O1 -- C1 .. 7.3 su
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT241_PCN-82              
;
PROBLEM: Check High Ueq as Compared to Neighbors for C6
RESPONSE: Due to very weak diffraction from crystal and the bad quality of
the data, the light atoms in framework have very bad thermal parameters.
;

_vrf_PLAT412_PCN-82              
;
PROBLEM: Short Intra XH3 .. XHn H6 .. H10C .. 1.70 Ang.
RESPONSE: Due to freely rotation of the methoxy group and the high symmetry,
the methoxy group in framework is highly disordered and occupy eight
different positions, which will result in some short intra XH3 .. XHn.
;

_vrf_PLAT430_PCN-82              
;
PROBLEM: Short Inter D...A Contact O5 .. O5 .. 2.62 Ang.
RESPONSE: Due to freely rotation of the methoxy group and the high symmetry,
the methoxy group in framework is highly disordered and occupy eight
different positions, which will result in some short inter D...A Contact.
;

_vrf_RFACG01_PCN-82              
;
PROBLEM: The value of the R factor is > 0.10
R factor given 0.125
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to poor crystal quality the R2 value is high.
We are confidant the structural characterization is valid.
;

_vrf_RFACR01_PCN-82              
;
PROBLEM: The value of the weighted R factor is > 0.25
Weighted R factor given 0.327
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to poor crystal quality the R2 value is high.
We are confidant the structural characterization is valid.
;

_vrf_PLAT220_PCN-82              
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.7 Ratio
RESPONSE: Due to very weak diffraction from crystal and the bad quality of
the data, the light atoms in framework have very bad thermal parameters.
;

_vrf_PLAT234_PCN-82              
;
PROBLEM: Large Hirshfeld Difference Cu2 -- O4 .. 0.16 Ang.
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT242_PCN-82              
;
PROBLEM: Check Low Ueq as Compared to Neighbors for Cu1
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT334_PCN-82              
;
PROBLEM: Small Average Benzene C-C Dist. C2 -C7 1.37 Ang.
RESPONSE: Quality of the data is not enough to get good bond length
parameters.
;

_vrf_PLAT341_PCN-82              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0133 Ang
RESPONSE: Quality of the data is not enough to get good bond length
parameters.
;

_vrf_PLAT369_PCN-82              
;
PROBLEM: Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.55 Ang.
RESPONSE: Quality of the data is not enough to get good bond length
parameters.
;


data_PCN-81
_database_code_depnum_ccdc_archive 'CCDC 846792'
#TrackingRef '7439_web_deposit_cif_file_1_WeigangLu_1317458825.2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Cu2 N2 O10'
_chemical_formula_sum            'C34 H20 Cu2 N2 O10'
_chemical_formula_weight         743.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   39.4840(16)
_cell_length_b                   39.4840(16)
_cell_length_c                   39.4840(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     61555(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9273
_cell_measurement_theta_min      2.2035
_cell_measurement_theta_max      14.172

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    0.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9024
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         15ID-B
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            543624
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         0.60
_diffrn_reflns_theta_max         14.99
_reflns_number_total             21027
_reflns_number_gt                16504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21027
_refine_ls_number_parameters     433
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1125
_refine_ls_wR_factor_ref         0.3161
_refine_ls_wR_factor_gt          0.2983
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 -0.003 -0.002 48573 28397 ' '
_platon_squeeze_details          
;
;

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
Cu1 Cu 0.035426(12) 0.540868(12) 0.263812(12) 0.02733(17) Uani 1 1 d . . .
Cu2 Cu 0.025540(11) 0.529290(11) 0.328529(11) 0.02498(16) Uani 1 1 d . . .
O1 O 0.03368(7) 0.48148(7) 0.31775(7) 0.0343(6) Uani 1 1 d . . .
O2 O 0.03498(7) 0.49361(8) 0.25905(7) 0.0356(7) Uani 1 1 d . . .
O3 O 0.03757(7) 0.33318(7) 0.42595(6) 0.0268(6) Uani 1 1 d . . .
O4 O 0.03980(7) 0.27697(7) 0.41716(7) 0.0312(6) Uani 1 1 d . . .
O5 O 0.03806(7) 0.23948(7) 0.01362(7) 0.0314(6) Uani 1 1 d . . .
O6 O 0.02368(7) 0.18560(7) 0.02104(7) 0.0349(7) Uani 1 1 d . . .
O7 O -0.01582(8) 0.07866(8) 0.16869(8) 0.0416(7) Uani 1 1 d . . .
O8 O -0.03374(8) 0.08733(9) 0.22217(9) 0.0456(8) Uani 1 1 d . . .
O9 O 0.04623(9) 0.55063(9) 0.21026(9) 0.0496(8) Uani 1 1 d . . .
O10 O 0.01798(9) 0.51909(9) 0.38141(9) 0.0494(8) Uani 1 1 d . . .
N1 N 0.03599(12) 0.33305(14) 0.26581(13) 0.0835(18) Uani 1 1 d D . .
N2 N 0.01403(12) 0.23230(14) 0.16940(14) 0.0774(16) Uani 1 1 d D . .
C1 C 0.03351(9) 0.47190(12) 0.28511(14) 0.0476(12) Uani 1 1 d D . .
C2 C 0.03578(6) 0.41161(10) 0.30746(9) 0.0281(8) Uani 1 1 d D . .
H2 H 0.0367 0.4192 0.3303 0.034 Uiso 1 1 calc R . .
C3 C 0.03405(7) 0.43666(15) 0.28085(14) 0.0579(14) Uani 1 1 d D . .
C4 C 0.03270(13) 0.42581(17) 0.24561(15) 0.0687(17) Uani 1 1 d D . .
H4 H 0.0318 0.4418 0.2277 0.082 Uiso 1 1 calc R . .
C5 C 0.03285(14) 0.3870(2) 0.2384(2) 0.088(2) Uani 1 1 d D . .
H5 H 0.0318 0.3776 0.2162 0.106 Uiso 1 1 calc R . .
C6 C 0.03479(15) 0.3663(2) 0.2698(2) 0.108(3) Uani 1 1 d D . .
C7 C 0.03616(11) 0.37971(15) 0.30174(15) 0.0618(15) Uani 1 1 d D . .
C8 C 0.03789(11) 0.35183(14) 0.32261(14) 0.0528(13) Uani 1 1 d D . .
C9 C 0.03763(12) 0.32013(14) 0.30081(14) 0.0553(13) Uani 1 1 d D . .
C10 C 0.03828(14) 0.2892(2) 0.3137(2) 0.089(2) Uani 1 1 d D . .
H10 H 0.0374 0.2705 0.2985 0.106 Uiso 1 1 calc R . .
C11 C 0.04015(14) 0.2825(2) 0.3482(2) 0.090(2) Uani 1 1 d D . .
H11 H 0.0409 0.2601 0.3570 0.108 Uiso 1 1 calc R . .
C12 C 0.04083(11) 0.31170(12) 0.36964(13) 0.0471(11) Uani 1 1 d D . .
C13 C 0.03965(9) 0.34512(10) 0.35678(10) 0.0321(9) Uani 1 1 d D . .
H13 H 0.0401 0.3635 0.3722 0.038 Uiso 1 1 calc R . .
C14 C 0.04232(11) 0.30735(13) 0.40728(13) 0.0469(11) Uani 1 1 d D . .
C15 C 0.03132(13) 0.30949(16) 0.24360(16) 0.085(2) Uani 1 1 d D . .
C16 C 0.0055(2) 0.3098(2) 0.22100(19) 0.133(4) Uani 1 1 d D . .
H16 H -0.0112 0.3271 0.2223 0.160 Uiso 1 1 calc R . .
C17 C 0.0033(3) 0.2856(2) 0.1964(2) 0.139(4) Uani 1 1 d D . .
H17 H -0.0153 0.2875 0.1812 0.166 Uiso 1 1 calc R . .
C18 C 0.02271(14) 0.26142(15) 0.19141(13) 0.0557(13) Uani 1 1 d D . .
C19 C 0.05031(18) 0.25899(18) 0.21330(18) 0.091(2) Uani 1 1 d D . .
H19 H 0.0659 0.2408 0.2105 0.109 Uiso 1 1 calc R . .
C20 C 0.0558(2) 0.2828(2) 0.2396(2) 0.147(5) Uani 1 1 d D . .
H20 H 0.0750 0.2813 0.2540 0.176 Uiso 1 1 calc R . .
C21 C 0.01186(6) 0.19913(13) 0.12500(13) 0.0519(12) Uani 1 1 d D . .
C22 C 0.01795(9) 0.2310(2) 0.1374(2) 0.098(2) Uani 1 1 d D . .
C23 C 0.02820(9) 0.26016(14) 0.11403(15) 0.0564(13) Uani 1 1 d D . .
H23 H 0.0325 0.2822 0.1228 0.068 Uiso 1 1 calc R . .
C24 C 0.03077(11) 0.25416(13) 0.08320(13) 0.0483(12) Uani 1 1 d D . .
H24 H 0.0370 0.2718 0.0681 0.058 Uiso 1 1 calc R . .
C25 C 0.02433(10) 0.22051(12) 0.07009(12) 0.0442(11) Uani 1 1 d D . .
C26 C 0.01505(9) 0.19351(11) 0.09076(11) 0.0383(10) Uani 1 1 d D . .
H26 H 0.0110 0.1717 0.0814 0.046 Uiso 1 1 calc R . .
C27 C 0.02848(9) 0.21431(10) 0.03194(9) 0.0283(8) Uani 1 1 d D . .
C28 C -0.00555(11) 0.14671(13) 0.15848(14) 0.0520(12) Uani 1 1 d D . .
H28 H -0.0066 0.1321 0.1394 0.062 Uiso 1 1 calc R . .
C29 C 0.00359(12) 0.18012(17) 0.15188(16) 0.0704(17) Uani 1 1 d D . .
C30 C 0.00483(14) 0.2025(2) 0.1825(2) 0.092(2) Uani 1 1 d D . .
C31 C -0.00298(14) 0.18691(18) 0.21381(19) 0.086(2) Uani 1 1 d D . .
H31 H -0.0021 0.2004 0.2337 0.104 Uiso 1 1 calc R . .
C32 C -0.01096(11) 0.15622(13) 0.21676(13) 0.0491(12) Uani 1 1 d D . .
H32 H -0.0159 0.1480 0.2388 0.059 Uiso 1 1 calc R . .
C33 C -0.01312(10) 0.13237(11) 0.18860(11) 0.0372(9) Uani 1 1 d D . .
C34 C -0.02162(11) 0.09916(13) 0.19289(12) 0.0451(11) Uani 1 1 d D . .


_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
Cu1 O2 1.876(3) . ?
Cu1 O8 1.917(3) 12 ?
Cu1 O4 1.943(3) 17_665 ?
Cu1 O5 1.944(3) 8 ?
Cu1 O9 2.191(3) . ?
Cu1 Cu2 2.6250(7) . ?
Cu2 O6 1.935(3) 8 ?
Cu2 O3 1.952(3) 17_665 ?
Cu2 O1 1.962(3) . ?
Cu2 O7 1.990(3) 12 ?
Cu2 O10 2.147(3) . ?
O1 C1 1.343(6) . ?
O2 C1 1.340(6) . ?
O3 C14 1.272(6) . ?
O3 Cu2 1.952(3) 16_556 ?
O4 C14 1.265(6) . ?
O4 Cu1 1.943(3) 16_556 ?
O5 C27 1.286(5) . ?
O5 Cu1 1.944(3) 9_455 ?
O6 C27 1.227(5) . ?
O6 Cu2 1.935(3) 9_455 ?
O7 C34 1.273(6) . ?
O7 Cu2 1.990(3) 12_545 ?
O8 C34 1.336(6) . ?
O8 Cu1 1.917(3) 12_545 ?
N1 C15 1.292(9) . ?
N1 C6 1.321(10) . ?
N1 C9 1.475(7) . ?
N2 C22 1.274(10) . ?
N2 C30 1.337(9) . ?
N2 C18 1.481(8) . ?
C1 C3 1.402(7) . ?
C2 C7 1.280(7) . ?
C2 C3 1.444(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.457(8) . ?
C4 C5 1.560(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(10) . ?
C7 C8 1.377(8) . ?
C8 C13 1.377(7) . ?
C8 C9 1.519(7) . ?
C9 C10 1.323(9) . ?
C10 C11 1.391(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(6) . ?
C12 C14 1.497(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.354(8) . ?
C15 C20 1.438(8) . ?
C16 C17 1.367(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.239(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(7) . ?
C19 C20 1.418(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C29 1.340(8) . ?
C21 C22 1.373(10) . ?
C21 C26 1.376(7) . ?
C22 C23 1.529(10) . ?
C23 C24 1.244(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.448(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 C27 1.535(6) . ?
C26 H26 0.9500 . ?
C28 C33 1.351(7) . ?
C28 C29 1.392(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.496(10) . ?
C30 C31 1.415(10) . ?
C31 C32 1.258(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.459(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(7) . ?

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
O2 Cu1 O8 168.68(14) . 12 ?
O2 Cu1 O4 90.83(12) . 17_665 ?
O8 Cu1 O4 88.68(13) 12 17_665 ?
O2 Cu1 O5 85.83(12) . 8 ?
O8 Cu1 O5 92.24(13) 12 8 ?
O4 Cu1 O5 167.49(12) 17_665 8 ?
O2 Cu1 O9 94.59(13) . . ?
O8 Cu1 O9 96.73(14) 12 . ?
O4 Cu1 O9 94.27(12) 17_665 . ?
O5 Cu1 O9 98.01(12) 8 . ?
O2 Cu1 Cu2 85.58(9) . . ?
O8 Cu1 Cu2 83.13(10) 12 . ?
O4 Cu1 Cu2 83.06(8) 17_665 . ?
O5 Cu1 Cu2 84.66(8) 8 . ?
O9 Cu1 Cu2 177.32(10) . . ?
O6 Cu2 O3 168.32(12) 8 17_665 ?
O6 Cu2 O1 89.03(12) 8 . ?
O3 Cu2 O1 91.19(11) 17_665 . ?
O6 Cu2 O7 86.83(13) 8 12 ?
O3 Cu2 O7 91.15(12) 17_665 12 ?
O1 Cu2 O7 170.51(13) . 12 ?
O6 Cu2 O10 97.27(13) 8 . ?
O3 Cu2 O10 94.38(12) 17_665 . ?
O1 Cu2 O10 93.05(13) . . ?
O7 Cu2 O10 95.93(13) 12 . ?
O6 Cu2 Cu1 83.15(9) 8 . ?
O3 Cu2 Cu1 85.21(8) 17_665 . ?
O1 Cu2 Cu1 86.10(9) . . ?
O7 Cu2 Cu1 84.93(9) 12 . ?
O10 Cu2 Cu1 179.05(10) . . ?
C1 O1 Cu2 118.6(3) . . ?
C1 O2 Cu1 124.0(3) . . ?
C14 O3 Cu2 121.2(3) . 16_556 ?
C14 O4 Cu1 123.3(3) . 16_556 ?
C27 O5 Cu1 121.7(2) . 9_455 ?
C27 O6 Cu2 125.6(3) . 9_455 ?
C34 O7 Cu2 123.1(3) . 12_545 ?
C34 O8 Cu1 126.6(3) . 12_545 ?
C15 N1 C6 142.2(5) . . ?
C15 N1 C9 113.2(4) . . ?
C6 N1 C9 103.5(6) . . ?
C22 N2 C30 112.4(7) . . ?
C22 N2 C18 125.7(6) . . ?
C30 N2 C18 121.4(6) . . ?
O2 C1 O1 123.8(4) . . ?
O2 C1 C3 122.8(5) . . ?
O1 C1 C3 113.2(5) . . ?
C7 C2 C3 123.1(4) . . ?
C7 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C1 C3 C2 126.4(5) . . ?
C1 C3 C4 113.9(5) . . ?
C2 C3 C4 119.7(5) . . ?
C3 C4 C5 117.7(6) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 112.8(6) . . ?
C6 C5 H5 123.6 . . ?
C4 C5 H5 123.6 . . ?
N1 C6 C7 119.5(8) . . ?
N1 C6 C5 116.6(7) . . ?
C7 C6 C5 123.8(7) . . ?
C2 C7 C6 122.9(6) . . ?
C2 C7 C8 133.0(6) . . ?
C6 C7 C8 104.1(6) . . ?
C13 C8 C7 138.0(5) . . ?
C13 C8 C9 113.4(5) . . ?
C7 C8 C9 108.6(5) . . ?
C10 C9 N1 132.9(6) . . ?
C10 C9 C8 122.8(6) . . ?
N1 C9 C8 104.2(5) . . ?
C9 C10 C11 123.6(7) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 115.3(7) . . ?
C10 C11 H11 122.4 . . ?
C12 C11 H11 122.4 . . ?
C13 C12 C11 122.6(5) . . ?
C13 C12 C14 117.7(4) . . ?
C11 C12 C14 119.7(5) . . ?
C8 C13 C12 122.2(4) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O4 C14 O3 124.7(4) . . ?
O4 C14 C12 114.3(4) . . ?
O3 C14 C12 118.5(4) . . ?
N1 C15 C16 123.2(6) . . ?
N1 C15 C20 120.4(6) . . ?
C16 C15 C20 116.1(8) . . ?
C15 C16 C17 120.7(10) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 127.8(10) . . ?
C18 C17 H17 116.1 . . ?
C16 C17 H17 116.1 . . ?
C17 C18 C19 116.0(7) . . ?
C17 C18 N2 123.2(7) . . ?
C19 C18 N2 119.4(6) . . ?
C18 C19 C20 121.8(7) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 117.6(8) . . ?
C19 C20 H20 121.2 . . ?
C15 C20 H20 121.2 . . ?
C29 C21 C22 105.9(6) . . ?
C29 C21 C26 135.2(6) . . ?
C22 C21 C26 118.8(6) . . ?
N2 C22 C21 111.6(7) . . ?
N2 C22 C23 127.0(7) . . ?
C21 C22 C23 121.4(7) . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 122.6(4) . . ?
C26 C25 C27 118.8(4) . . ?
C24 C25 C27 118.6(4) . . ?
C21 C26 C25 118.5(4) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
O6 C27 O5 124.2(4) . . ?
O6 C27 C25 118.4(4) . . ?
O5 C27 C25 117.4(4) . . ?
C33 C28 C29 128.3(5) . . ?
C33 C28 H28 115.9 . . ?
C29 C28 H28 115.9 . . ?
C21 C29 C28 137.9(6) . . ?
C21 C29 C30 107.5(6) . . ?
C28 C29 C30 114.6(6) . . ?
N2 C30 C31 141.1(7) . . ?
N2 C30 C29 102.6(6) . . ?
C31 C30 C29 116.3(7) . . ?
C32 C31 C30 123.6(7) . . ?
C32 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C31 C32 C33 124.5(6) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C28 C33 C34 124.5(4) . . ?
C28 C33 C32 112.8(4) . . ?
C34 C33 C32 122.7(4) . . ?
O7 C34 O8 119.5(4) . . ?
O7 C34 C33 118.3(4) . . ?
O8 C34 C33 122.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        14.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.120

_vrf_PLAT220_PCN-81              
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.23 Ratio
RESPONSE: Due to very weak diffraction from crystal, the carbon atoms in
bridge benzene ring have very high thermal parameters.
;

_vrf_PLAT241_PCN-81              
;
PROBLEM: Check High Ueq as Compared to Neighbors for C20
RESPONSE: Due to very weak diffraction from crystal, the carbon atoms in
bridge benzene ring have very high thermal parameters.
;

_vrf_PLAT230_PCN-81              
;
PROBLEM: Hirshfeld Test Diff for O1 -- C1 .. 7.34 su
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT232_PCN-81              
;
PROBLEM: Hirshfeld Test Diff (M-X) Cu2 -- O10 .. 11.06 su
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT242_PCN-81              
;
PROBLEM: Check Low Ueq as Compared to Neighbors for C2
RESPONSE: Crystal had very week diffraction, therefore not many high
angle reflections have been detected. Some atoms have no good anisotropic
displacement parameters.
;

_vrf_PLAT049_PCN-81              
;
PROBLEM: Calculated Density less than 1.0 gcm-3 ......... 0.48
RESPONSE: We have used SQEEZE procedure to remove solvent electron
density from pores of the MOF, hence the calculated density does
not include this data.
;

_vrf_RFACG01_PCN-81              
;
PROBLEM: The value of the R factor is > 0.10
R factor given 0.112
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to poor crystal quality the R2 value is high.
We are confidant the structural characterization is valid.
;

_vrf_RFACR01_PCN-81              
;
PROBLEM: The value of the weighted R factor is > 0.25
Weighted R factor given 0.316
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to poor crystal quality the R2 value is high.
We are confidant the structural characterization is valid.
;

_vrf_PLAT222_PCN-81              
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uso(min) ... 5.18 Ratio
RESPONSE: The H atoms have very hing thermal parameters due to
the high Ueq values for relative C-atoms.
;

_vrf_PLAT334_PCN-81              
;
PROBLEM: Small Average Benzene C-C Dist. C15 -C20 1.37 Ang.
RESPONSE: Quality of the data is not enough to get good bond length
parameters.
;

_vrf_PLAT041_PCN-81              
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?
RESPONSE: This is because the atoms from anions and solvents are not included
in the structure but are in the formula.
;

_vrf_PLAT042_PCN-81              
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ ?
RESPONSE: This is because the atoms from anions and solvents are not included
in the structure but are in the formula.
;

_vrf_PLAT341_PCN-81              
;
PROBLEM: Low Bond Precision on C-C Bonds (x 1000) Ang .. 9
RESPONSE: Quality of the data is not enough to get good bond length
parameters.
;

_vrf_PLAT369_PCN-81              
;
PROBLEM: Long C(sp2)-C(sp2) Bond C4 - C5 ... 1.56 Ang.
RESPONSE: Quality of the data is not enough to get good bond length
parameters.
;

_vrf_PLAT234_PCN-81              
;
PROBLEM: Large Hirshfeld Difference C6 -- C7 .. 0.16 Ang.
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;
# end Validation Reply Form


