data_MOF-2000_squeeze  
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'MOF-2000'  
_chemical_melting_point           ? 
_chemical_formula_moiety          'C69 H24 O13 Zn4'  
_chemical_formula_sum 
 'C69 H24 O13 Zn4' 
_chemical_formula_weight          1322.36 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'  -1.5491   0.6778 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Cubic'
_symmetry_space_group_name_H-M    'I m -3' 
_symmetry_space_group_name_hall   '-I 2 2 3'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-x, y, -z' 
 'x, -y, -z' 
 'z, x, y' 
 'z, -x, -y' 
 '-z, -x, y' 
 '-z, x, -y' 
 'y, z, x' 
 '-y, z, -x' 
 'y, -z, -x' 
 '-y, -z, x' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
 'z+1/2, x+1/2, y+1/2' 
 'z+1/2, -x+1/2, -y+1/2' 
 '-z+1/2, -x+1/2, y+1/2' 
 '-z+1/2, x+1/2, -y+1/2' 
 'y+1/2, z+1/2, x+1/2' 
 '-y+1/2, z+1/2, -x+1/2' 
 'y+1/2, -z+1/2, -x+1/2' 
 '-y+1/2, -z+1/2, x+1/2' 
 '-x, -y, -z' 
 'x, y, -z' 
 'x, -y, z' 
 '-x, y, z' 
 '-z, -x, -y' 
 '-z, x, y' 
 'z, x, -y' 
 'z, -x, y' 
 '-y, -z, -x' 
 'y, -z, x' 
 '-y, z, x' 
 'y, z, -x' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, z+1/2' 
 '-z+1/2, -x+1/2, -y+1/2' 
 '-z+1/2, x+1/2, y+1/2' 
 'z+1/2, x+1/2, -y+1/2' 
 'z+1/2, -x+1/2, y+1/2' 
 '-y+1/2, -z+1/2, -x+1/2' 
 'y+1/2, -z+1/2, x+1/2' 
 '-y+1/2, z+1/2, x+1/2' 
 'y+1/2, z+1/2, -x+1/2' 
 
_cell_length_a                    26.370(3) 
_cell_length_b                    26.370(3) 
_cell_length_c                    26.370(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      18337(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     4348 
_cell_measurement_theta_min       6 
_cell_measurement_theta_max       24.8 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.6 
_exptl_crystal_size_mid           0.6 
_exptl_crystal_size_min           0.5 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     0.239 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1324 
_exptl_absorpt_coefficient_mu     0.385 
_exptl_absorpt_correction_type    'multi-scan'  
_exptl_absorpt_correction_T_min   0.6549 
_exptl_absorpt_correction_T_max   0.6992 
_exptl_absorpt_process_details    'XDS/XSCALE program packages' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      1.00880 
_diffrn_radiation_type            'Synchrotron' 
_diffrn_radiation_source          'APS NECAT 24-ID-C' 
_diffrn_radiation_monochromator   none 
_diffrn_measurement_device_type   'ADSC-Q315' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             6847 
_diffrn_reflns_av_R_equivalents   0.0527 
_diffrn_reflns_av_sigmaI/netI     0.0411 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          6.01 
_diffrn_reflns_theta_max          24.83 
_reflns_number_total              984 
_reflns_number_gt                 783 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'XDS/XSCALE program packages' 
_computing_cell_refinement        'XDS/XSCALE program packages' 
_computing_data_reduction         'XDS/XSCALE program packages' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)'
 
_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^)+(0.2000P)^2^+4.0000P] 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_number_reflns          984 
_refine_ls_number_parameters      44 
_refine_ls_number_restraints      92 
_refine_ls_R_factor_all           0.1322 
_refine_ls_R_factor_gt            0.1225 
_refine_ls_wR_factor_ref          0.3337 
_refine_ls_wR_factor_gt           0.3233 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       10.448 
_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 
Zn1 Zn -0.0426(5) 0.0426(5) 0.9574(5) 0.22(2) Uani 0.50 3 d SPD . . 
O1C O 0.0000 0.0000 1.0000 0.19(5) Uani 1 24 d S . . 
O3 O -0.1123(10) 0.030(4) 0.970(4) 0.30(6) Uani 0.50 1 d PD . . 
C1 C -0.1293(7) 0.0000 1.0000 0.4(2) Uani 1 4 d SD . . 
C2 C -0.1862(5) 0.0000 1.0000 0.47(10) Uani 1 4 d SD . . 
C3 C -0.2120(5) 0.032(3) 0.968(3) 0.47(10) Uani 0.50 1 d PD A -1 
H3 H -0.1944 0.0532 0.9468 0.569 Uiso 0.50 1 calc PR A -1 
C4 C -0.2636(5) 0.032(3) 0.968(3) 0.47(10) Uani 0.50 1 d PD A -1 
H4 H -0.2812 0.0532 0.9468 0.569 Uiso 0.50 1 calc PR A -1 
C5 C -0.2894(5) 0.0000 1.0000 0.47(10) Uani 1 4 d SD . . 
C6 C -0.3462(4) 0.0000 1.0000 0.7(2) Uani 0.25 1 d PDU A . 
C7 C -0.3917(3) 0.0000 1.0000 0.8(3) Uani 1 4 d SDU . . 
C8 C -0.44857(15) 0.0000 1.0000 0.8(4) Uani 0.50 4 d SPDU . . 
C9 C -0.47428(11) -0.032(5) 0.968(5) 0.8(4) Uani 0.50 1 d PDU . . 
 
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 0.22(2) 0.22(2) 0.22(2) 0.012(8) -0.012(8) 0.012(8) 
O1C 0.19(5) 0.19(5) 0.19(5) 0.000 0.000 0.000 
O3 0.22(5) 0.34(11) 0.35(13) 0.00(8) -0.08(7) 0.08(7) 
C1 0.5(4) 0.4(5) 0.4(5) 0.000 0.000 0.000 
C2 0.22(8) 0.6(2) 0.6(2) 0.000 0.000 0.000 
C3 0.22(8) 0.6(2) 0.6(2) 0.000 0.000 0.000 
C4 0.22(8) 0.6(2) 0.6(2) 0.000 0.000 0.000 
C5 0.22(8) 0.6(2) 0.6(2) 0.000 0.000 0.000 
C6 0.7(2) 0.7(2) 0.7(2) 0.000 0.000 0.000 
C7 0.8(3) 0.8(3) 0.8(3) 0.000 0.000 0.000 
C8 0.8(4) 0.8(4) 0.8(4) 0.000 0.000 0.000 
C9 0.8(4) 0.8(4) 0.8(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 O3 1.898(10) . ? 
Zn1 O3 1.899(10) 6_456 ? 
Zn1 O3 1.899(10) 12_566 ? 
Zn1 O1C 1.94(3) . ? 
Zn1 Zn1 2.25(3) 27 ? 
Zn1 Zn1 2.25(3) 26_557 ? 
Zn1 Zn1 2.25(3) 28 ? 
O1C Zn1 1.94(3) 27 ? 
O1C Zn1 1.94(3) 3_557 ? 
O1C Zn1 1.94(3) 28 ? 
O1C Zn1 1.94(3) 2 ? 
O1C Zn1 1.94(3) 26_557 ? 
O1C Zn1 1.94(3) 25_557 ? 
O1C Zn1 1.94(3) 4_557 ? 
O3 C1 1.20(8) . ? 
O3 O3 1.6(2) 26_557 ? 
O3 O3 1.6(2) 27 ? 
C1 O3 1.20(8) 26_557 ? 
C1 O3 1.20(8) 27 ? 
C1 O3 1.20(8) 4_557 ? 
C1 C2 1.500(10) . ? 
C2 C3 1.360(3) 27 ? 
C2 C3 1.360(3) 26_557 ? 
C2 C3 1.360(3) . ? 
C2 C3 1.360(3) 4_557 ? 
C3 C4 1.360(4) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.360(3) . ? 
C4 H4 0.9300 . ? 
C5 C4 1.360(3) 26_557 ? 
C5 C4 1.360(3) 27 ? 
C5 C4 1.360(3) 4_557 ? 
C5 C6 1.500(7) . ? 
C6 C7 1.200(7) . ? 
C7 C8 1.500(7) . ? 
C8 C9 1.367(3) 27 ? 
C8 C9 1.367(3) 26_557 ? 
C8 C9 1.367(3) . ? 
C8 C9 1.367(3) 4_557 ? 
C9 C9 1.356(6) 28_455 ? 
C9 C9 1.7(3) 26_557 ? 
C9 C9 1.7(3) 27 ? 
 
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 
O3 Zn1 O3 108(3) . 6_456 ? 
O3 Zn1 O3 108(3) . 12_566 ? 
O3 Zn1 O3 108(3) 6_456 12_566 ? 
O3 Zn1 O1C 111(3) . . ? 
O3 Zn1 O1C 111(3) 6_456 . ? 
O3 Zn1 O1C 111(3) 12_566 . ? 
O3 Zn1 Zn1 80(4) . 27 ? 
O3 Zn1 Zn1 166(3) 6_456 27 ? 
O3 Zn1 Zn1 80(4) 12_566 27 ? 
O1C Zn1 Zn1 54.733(1) . 27 ? 
O3 Zn1 Zn1 80(4) . 26_557 ? 
O3 Zn1 Zn1 80(4) 6_456 26_557 ? 
O3 Zn1 Zn1 166(3) 12_566 26_557 ? 
O1C Zn1 Zn1 54.733(1) . 26_557 ? 
Zn1 Zn1 Zn1 89.996(3) 27 26_557 ? 
O3 Zn1 Zn1 166(3) . 28 ? 
O3 Zn1 Zn1 80(4) 6_456 28 ? 
O3 Zn1 Zn1 80(4) 12_566 28 ? 
O1C Zn1 Zn1 54.7 . 28 ? 
Zn1 Zn1 Zn1 89.996(3) 27 28 ? 
Zn1 Zn1 Zn1 89.996(3) 26_557 28 ? 
Zn1 O1C Zn1 180.000(4) 27 3_557 ? 
Zn1 O1C Zn1 109.471(3) 27 28 ? 
Zn1 O1C Zn1 70.529(1) 3_557 28 ? 
Zn1 O1C Zn1 70.529(2) 27 2 ? 
Zn1 O1C Zn1 109.471(6) 3_557 2 ? 
Zn1 O1C Zn1 70.529(1) 28 2 ? 
Zn1 O1C Zn1 109.5 27 26_557 ? 
Zn1 O1C Zn1 70.529(2) 3_557 26_557 ? 
Zn1 O1C Zn1 109.471(6) 28 26_557 ? 
Zn1 O1C Zn1 180.0(7) 2 26_557 ? 
Zn1 O1C Zn1 109.5 27 25_557 ? 
Zn1 O1C Zn1 70.529(2) 3_557 25_557 ? 
Zn1 O1C Zn1 109.471(6) 28 25_557 ? 
Zn1 O1C Zn1 70.529(1) 2 25_557 ? 
Zn1 O1C Zn1 109.471(1) 26_557 25_557 ? 
Zn1 O1C Zn1 70.529(7) 27 4_557 ? 
Zn1 O1C Zn1 109.5 3_557 4_557 ? 
Zn1 O1C Zn1 180.0(14) 28 4_557 ? 
Zn1 O1C Zn1 109.471(1) 2 4_557 ? 
Zn1 O1C Zn1 70.529(6) 26_557 4_557 ? 
Zn1 O1C Zn1 70.529(6) 25_557 4_557 ? 
Zn1 O1C Zn1 70.529(2) 27 . ? 
Zn1 O1C Zn1 109.471(6) 3_557 . ? 
Zn1 O1C Zn1 70.529(2) 28 . ? 
Zn1 O1C Zn1 109.5 2 . ? 
Zn1 O1C Zn1 70.5 26_557 . ? 
Zn1 O1C Zn1 180.0(7) 25_557 . ? 
Zn1 O1C Zn1 109.5 4_557 . ? 
C1 O3 O3 49(6) . 26_557 ? 
C1 O3 O3 49(6) . 27 ? 
O3 O3 O3 90.00(3) 26_557 27 ? 
C1 O3 Zn1 126(6) . . ? 
O3 O3 Zn1 100(4) 26_557 . ? 
O3 O3 Zn1 100(4) 27 . ? 
O3 C1 O3 136(6) 26_557 27 ? 
O3 C1 O3 82(10) 26_557 4_557 ? 
O3 C1 O3 82(10) 27 4_557 ? 
O3 C1 O3 82(10) 26_557 . ? 
O3 C1 O3 82(10) 27 . ? 
O3 C1 O3 136(6) 4_557 . ? 
O3 C1 C2 112(3) 26_557 . ? 
O3 C1 C2 112(3) 27 . ? 
O3 C1 C2 112(3) 4_557 . ? 
O3 C1 C2 112(3) . . ? 
C3 C2 C3 120.0(4) 27 26_557 ? 
C3 C2 C3 76(7) 27 . ? 
C3 C2 C3 76(7) 26_557 . ? 
C3 C2 C3 76(7) 27 4_557 ? 
C3 C2 C3 76(7) 26_557 4_557 ? 
C3 C2 C3 120.0(4) . 4_557 ? 
C3 C2 C1 120.0(2) 27 . ? 
C3 C2 C1 120.0(2) 26_557 . ? 
C3 C2 C1 120.0(2) . . ? 
C3 C2 C1 120.0(2) 4_557 . ? 
C2 C3 C4 120.0(3) . . ? 
C2 C3 H3 120.0 . . ? 
C4 C3 H3 120.0 . . ? 
C5 C4 C3 120.0(3) . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 C4 120.0(4) 26_557 27 ? 
C4 C5 C4 76(7) 26_557 . ? 
C4 C5 C4 76(7) 27 . ? 
C4 C5 C4 76(7) 26_557 4_557 ? 
C4 C5 C4 76(7) 27 4_557 ? 
C4 C5 C4 120.0(4) . 4_557 ? 
C4 C5 C6 120.0(2) 26_557 . ? 
C4 C5 C6 120.0(2) 27 . ? 
C4 C5 C6 120.0(2) . . ? 
C4 C5 C6 120.0(2) 4_557 . ? 
C7 C6 C5 180.000(5) . . ? 
C6 C7 C8 180.000(2) . . ? 
C9 C8 C9 120.5(4) 27 26_557 ? 
C9 C8 C9 75(10) 27 . ? 
C9 C8 C9 76(10) 26_557 . ? 
C9 C8 C9 76(10) 27 4_557 ? 
C9 C8 C9 75(10) 26_557 4_557 ? 
C9 C8 C9 120.5(4) . 4_557 ? 
C9 C8 C7 119.7(2) 27 . ? 
C9 C8 C7 119.7(2) 26_557 . ? 
C9 C8 C7 119.7(2) . . ? 
C9 C8 C7 119.7(2) 4_557 . ? 
C9 C9 C8 119.7(2) 28_455 . ? 
C9 C9 C9 90.00(2) 28_455 26_557 ? 
C8 C9 C9 52(7) . 26_557 ? 
C9 C9 C9 90.00(3) 28_455 27 ? 
C8 C9 C9 52(7) . 27 ? 
C9 C9 C9 90.00(3) 26_557 27 ? 
 
_diffrn_measured_fraction_theta_max    0.961 
_diffrn_reflns_theta_full              24.83 
_diffrn_measured_fraction_theta_full   0.961 
_refine_diff_density_max    0.163 
_refine_diff_density_min   -0.241 
_refine_diff_density_rms    0.020 
# SQUEEZE RESULTS
# 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  0.371 -0.013  0.126     15045       177 ' '
_platon_squeeze_details                           ?