# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-298K
_database_code_depnum_ccdc_archive 'CCDC 1426627'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O8 Zn2'
_chemical_formula_weight         571.14

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   10.9399(4)
_cell_length_b                   10.9399(4)
_cell_length_c                   9.6140(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1150.62(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4497
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      37.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.068
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7070
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         30.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1062
_reflns_number_gt                1005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.5410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1062
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.0000 0.34992(3) 0.01676(10) Uani 1 8 d S T P . .
O1 O 0.18272(13) 1.0166(7) 0.38486(16) 0.0323(12) Uani 0.5 1 d . . P . .
N1 N 0.0000 1.0000 0.1337(2) 0.0209(5) Uani 1 8 d S T P . .
C1 C 0.2353(2) 1.0000 0.5000 0.0309(5) Uani 1 4 d S T P . .
C2 C 0.3728(2) 1.0000 0.5000 0.0336(5) Uani 1 4 d S T P . .
C3 C 0.43672(17) 1.0000 0.6214(2) 0.0730(10) Uani 1 2 d S T P . .
H3 H 0.3948 1.0000 0.7055 0.088 Uiso 1 2 calc R U P . .
C4 C 0.0482(5) 1.1140(4) 0.0799(3) 0.073(3) Uani 0.375 1 d . . P . .
H4A H 0.1310 1.1256 0.1135 0.087 Uiso 0.75 2 calc R U P . .
H4B H -0.0012 1.1815 0.1135 0.087 Uiso 0.75 2 calc R U P . .


_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 O1 2.0351(16) . ?
Zn1 O1 2.0351(16) 16_465 ?
Zn1 O1 2.0351(16) 13_575 ?
Zn1 O1 2.0351(16) 3_665 ?
Zn1 O1 2.0351(16) 15_665 ?
Zn1 O1 2.0351(16) 2_575 ?
Zn1 O1 2.0351(16) 4_465 ?
Zn1 O1 2.0351(16) 14 ?
Zn1 N1 2.079(2) . ?
Zn1 Zn1 2.8857(6) 9_576 ?
O1 O1 0.363(15) 13_575 ?
O1 C1 1.260(2) . ?
N1 C4 1.450(4) 15_665 ?
N1 C4 1.450(4) 2_575 ?
N1 C4 1.450(4) 13_575 ?
N1 C4 1.450(4) 3_665 ?
N1 C4 1.450(4) . ?
N1 C4 1.450(4) 16_465 ?
N1 C4 1.450(4) 4_465 ?
N1 C4 1.450(4) 14 ?
C1 O1 1.260(2) 13_575 ?
C1 O1 1.260(2) 10_556 ?
C1 O1 1.260(2) 6_576 ?
C1 C2 1.505(3) . ?
C2 C3 1.360(2) 10_556 ?
C2 C3 1.360(2) . ?
C3 C3 1.385(4) 2_675 ?
C4 C4 1.537(6) 10 ?

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 Zn1 O1 78.3(4) . 16_465 ?
O1 Zn1 O1 10.2(4) . 13_575 ?
O1 Zn1 O1 88.439(15) 16_465 13_575 ?
O1 Zn1 O1 88.438(15) . 3_665 ?
O1 Zn1 O1 10.2(4) 16_465 3_665 ?
O1 Zn1 O1 98.5(4) 13_575 3_665 ?
O1 Zn1 O1 98.5(4) . 15_665 ?
O1 Zn1 O1 161.00(9) 16_465 15_665 ?
O1 Zn1 O1 88.439(15) 13_575 15_665 ?
O1 Zn1 O1 158.4(2) 3_665 15_665 ?
O1 Zn1 O1 161.00(9) . 2_575 ?
O1 Zn1 O1 98.5(4) 16_465 2_575 ?
O1 Zn1 O1 158.4(2) 13_575 2_575 ?
O1 Zn1 O1 88.439(15) 3_665 2_575 ?
O1 Zn1 O1 78.3(4) 15_665 2_575 ?
O1 Zn1 O1 88.440(15) . 4_465 ?
O1 Zn1 O1 158.4(2) 16_465 4_465 ?
O1 Zn1 O1 78.3(4) 13_575 4_465 ?
O1 Zn1 O1 161.00(9) 3_665 4_465 ?
O1 Zn1 O1 10.2(4) 15_665 4_465 ?
O1 Zn1 O1 88.439(15) 2_575 4_465 ?
O1 Zn1 O1 158.4(2) . 14 ?
O1 Zn1 O1 88.439(15) 16_465 14 ?
O1 Zn1 O1 161.00(9) 13_575 14 ?
O1 Zn1 O1 78.3(4) 3_665 14 ?
O1 Zn1 O1 88.439(15) 15_665 14 ?
O1 Zn1 O1 10.2(4) 2_575 14 ?
O1 Zn1 O1 98.5(4) 4_465 14 ?
O1 Zn1 N1 99.50(4) . . ?
O1 Zn1 N1 99.50(4) 16_465 . ?
O1 Zn1 N1 99.50(4) 13_575 . ?
O1 Zn1 N1 99.50(4) 3_665 . ?
O1 Zn1 N1 99.50(4) 15_665 . ?
O1 Zn1 N1 99.50(4) 2_575 . ?
O1 Zn1 N1 99.50(4) 4_465 . ?
O1 Zn1 N1 99.50(4) 14 . ?
O1 Zn1 Zn1 80.50(4) . 9_576 ?
O1 Zn1 Zn1 80.50(4) 16_465 9_576 ?
O1 Zn1 Zn1 80.50(4) 13_575 9_576 ?
O1 Zn1 Zn1 80.50(4) 3_665 9_576 ?
O1 Zn1 Zn1 80.50(4) 15_665 9_576 ?
O1 Zn1 Zn1 80.50(4) 2_575 9_576 ?
O1 Zn1 Zn1 80.50(4) 4_465 9_576 ?
O1 Zn1 Zn1 80.50(4) 14 9_576 ?
N1 Zn1 Zn1 180.0 . 9_576 ?
O1 O1 C1 81.7(3) 13_575 . ?
O1 O1 Zn1 84.9(2) 13_575 . ?
C1 O1 Zn1 125.45(18) . . ?
C4 N1 C4 41.1(4) 15_665 2_575 ?
C4 N1 C4 82.70(10) 15_665 13_575 ?
C4 N1 C4 42.7(4) 2_575 13_575 ?
C4 N1 C4 42.7(4) 15_665 3_665 ?
C4 N1 C4 82.70(10) 2_575 3_665 ?
C4 N1 C4 119.9(4) 13_575 3_665 ?
C4 N1 C4 119.9(4) 15_665 . ?
C4 N1 C4 138.2(3) 2_575 . ?
C4 N1 C4 118.7(4) 13_575 . ?
C4 N1 C4 82.70(10) 3_665 . ?
C4 N1 C4 138.2(3) 15_665 16_465 ?
C4 N1 C4 119.9(4) 2_575 16_465 ?
C4 N1 C4 82.70(10) 13_575 16_465 ?
C4 N1 C4 118.7(4) 3_665 16_465 ?
C4 N1 C4 41.1(4) . 16_465 ?
C4 N1 C4 118.7(4) 15_665 4_465 ?
C4 N1 C4 82.70(10) 2_575 4_465 ?
C4 N1 C4 41.1(4) 13_575 4_465 ?
C4 N1 C4 138.2(3) 3_665 4_465 ?
C4 N1 C4 82.70(10) . 4_465 ?
C4 N1 C4 42.7(4) 16_465 4_465 ?
C4 N1 C4 82.70(10) 15_665 14 ?
C4 N1 C4 118.7(4) 2_575 14 ?
C4 N1 C4 138.2(3) 13_575 14 ?
C4 N1 C4 41.1(4) 3_665 14 ?
C4 N1 C4 42.7(4) . 14 ?
C4 N1 C4 82.70(10) 16_465 14 ?
C4 N1 C4 119.9(4) 4_465 14 ?
C4 N1 Zn1 110.89(15) 15_665 . ?
C4 N1 Zn1 110.89(15) 2_575 . ?
C4 N1 Zn1 110.89(15) 13_575 . ?
C4 N1 Zn1 110.89(15) 3_665 . ?
C4 N1 Zn1 110.89(15) . . ?
C4 N1 Zn1 110.89(15) 16_465 . ?
C4 N1 Zn1 110.89(15) 4_465 . ?
C4 N1 Zn1 110.89(15) 14 . ?
O1 C1 O1 125.7(2) 13_575 10_556 ?
O1 C1 O1 122.9(3) 13_575 6_576 ?
O1 C1 O1 16.5(7) 10_556 6_576 ?
O1 C1 O1 16.5(7) 13_575 . ?
O1 C1 O1 122.9(3) 10_556 . ?
O1 C1 O1 125.7(2) 6_576 . ?
O1 C1 C2 117.13(11) 13_575 . ?
O1 C1 C2 117.13(11) 10_556 . ?
O1 C1 C2 117.13(11) 6_576 . ?
O1 C1 C2 117.13(11) . . ?
C3 C2 C3 118.1(2) 10_556 . ?
C3 C2 C1 120.93(11) 10_556 . ?
C3 C2 C1 120.93(11) . . ?
C2 C3 C3 120.93(11) . 2_675 ?
N1 C4 C4 110.89(15) . 10 ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.051

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-250K
_database_code_depnum_ccdc_archive 'CCDC 1426628'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O8 Zn2'
_chemical_formula_weight         571.14

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   10.9449(3)
_cell_length_b                   10.9449(3)
_cell_length_c                   9.6090(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1151.07(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    4801
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      37.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7804
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         33.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1281
_reflns_number_gt                1190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.5450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1281
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.0000 0.34993(3) 0.01435(9) Uani 1 8 d S T P . .
O1 O 0.18275(12) 1.0161(6) 0.38482(14) 0.0281(11) Uani 0.5 1 d . . P . .
N1 N 0.0000 1.0000 0.1339(2) 0.0175(4) Uani 1 8 d S T P . .
C1 C 0.23534(18) 1.0000 0.5000 0.0264(4) Uani 1 4 d S T P . .
C2 C 0.37259(19) 1.0000 0.5000 0.0292(5) Uani 1 4 d S T P . .
C3 C 0.43664(16) 1.0000 0.62195(19) 0.0641(9) Uani 1 2 d S T P . .
H3 H 0.3943 1.0000 0.7070 0.077 Uiso 1 2 calc R U P . .
C4 C 0.0478(5) 1.1141(3) 0.0799(3) 0.069(2) Uani 0.375 1 d . . P . .
H4A H 0.1313 1.1261 0.1139 0.082 Uiso 0.75 2 calc R U P . .
H4B H -0.0023 1.1820 0.1139 0.082 Uiso 0.75 2 calc R U P . .


_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 O1 2.0357(14) 16_465 ?
Zn1 O1 2.0357(14) 13_575 ?
Zn1 O1 2.0357(14) 3_665 ?
Zn1 O1 2.0357(14) 15_665 ?
Zn1 O1 2.0357(14) 2_575 ?
Zn1 O1 2.0357(14) 14 ?
Zn1 O1 2.0357(14) 4_465 ?
Zn1 O1 2.0357(14) . ?
Zn1 N1 2.076(2) . ?
Zn1 Zn1 2.8841(6) 9_576 ?
O1 O1 0.352(13) 13_575 ?
O1 C1 1.2599(18) . ?
N1 C4 1.449(3) 15_665 ?
N1 C4 1.449(3) 2_575 ?
N1 C4 1.449(3) 13_575 ?
N1 C4 1.449(3) 3_665 ?
N1 C4 1.449(3) . ?
N1 C4 1.449(3) 16_465 ?
N1 C4 1.449(3) 4_465 ?
N1 C4 1.449(3) 14 ?
C1 O1 1.2599(18) 13_575 ?
C1 O1 1.2599(18) 10_556 ?
C1 O1 1.2599(18) 6_576 ?
C1 C2 1.502(3) . ?
C2 C3 1.366(2) 10_556 ?
C2 C3 1.366(2) . ?
C3 C3 1.387(3) 2_675 ?
C4 C4 1.536(5) 10 ?

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 Zn1 O1 88.446(14) 16_465 13_575 ?
O1 Zn1 O1 9.9(4) 16_465 3_665 ?
O1 Zn1 O1 98.2(4) 13_575 3_665 ?
O1 Zn1 O1 161.04(8) 16_465 15_665 ?
O1 Zn1 O1 88.446(14) 13_575 15_665 ?
O1 Zn1 O1 158.56(18) 3_665 15_665 ?
O1 Zn1 O1 98.2(4) 16_465 2_575 ?
O1 Zn1 O1 158.56(18) 13_575 2_575 ?
O1 Zn1 O1 88.446(14) 3_665 2_575 ?
O1 Zn1 O1 78.6(4) 15_665 2_575 ?
O1 Zn1 O1 88.446(14) 16_465 14 ?
O1 Zn1 O1 161.04(8) 13_575 14 ?
O1 Zn1 O1 78.6(4) 3_665 14 ?
O1 Zn1 O1 88.446(14) 15_665 14 ?
O1 Zn1 O1 9.9(4) 2_575 14 ?
O1 Zn1 O1 158.56(18) 16_465 4_465 ?
O1 Zn1 O1 78.6(4) 13_575 4_465 ?
O1 Zn1 O1 161.04(8) 3_665 4_465 ?
O1 Zn1 O1 9.9(4) 15_665 4_465 ?
O1 Zn1 O1 88.446(14) 2_575 4_465 ?
O1 Zn1 O1 98.2(4) 14 4_465 ?
O1 Zn1 O1 78.6(4) 16_465 . ?
O1 Zn1 O1 9.9(4) 13_575 . ?
O1 Zn1 O1 88.445(14) 3_665 . ?
O1 Zn1 O1 98.2(4) 15_665 . ?
O1 Zn1 O1 161.04(8) 2_575 . ?
O1 Zn1 O1 158.56(18) 14 . ?
O1 Zn1 O1 88.447(14) 4_465 . ?
O1 Zn1 N1 99.48(4) 16_465 . ?
O1 Zn1 N1 99.48(4) 13_575 . ?
O1 Zn1 N1 99.48(4) 3_665 . ?
O1 Zn1 N1 99.48(4) 15_665 . ?
O1 Zn1 N1 99.48(4) 2_575 . ?
O1 Zn1 N1 99.48(4) 14 . ?
O1 Zn1 N1 99.48(4) 4_465 . ?
O1 Zn1 N1 99.48(4) . . ?
O1 Zn1 Zn1 80.52(4) 16_465 9_576 ?
O1 Zn1 Zn1 80.52(4) 13_575 9_576 ?
O1 Zn1 Zn1 80.52(4) 3_665 9_576 ?
O1 Zn1 Zn1 80.52(4) 15_665 9_576 ?
O1 Zn1 Zn1 80.52(4) 2_575 9_576 ?
O1 Zn1 Zn1 80.52(4) 14 9_576 ?
O1 Zn1 Zn1 80.52(4) 4_465 9_576 ?
O1 Zn1 Zn1 80.52(4) . 9_576 ?
N1 Zn1 Zn1 180.0 . 9_576 ?
O1 O1 C1 82.0(3) 13_575 . ?
O1 O1 Zn1 85.04(18) 13_575 . ?
C1 O1 Zn1 125.56(16) . . ?
C4 N1 C4 41.5(4) 15_665 2_575 ?
C4 N1 C4 82.65(9) 15_665 13_575 ?
C4 N1 C4 42.3(4) 2_575 13_575 ?
C4 N1 C4 42.3(4) 15_665 3_665 ?
C4 N1 C4 82.65(9) 2_575 3_665 ?
C4 N1 C4 119.6(4) 13_575 3_665 ?
C4 N1 C4 119.6(4) 15_665 . ?
C4 N1 C4 138.1(3) 2_575 . ?
C4 N1 C4 119.0(4) 13_575 . ?
C4 N1 C4 82.65(9) 3_665 . ?
C4 N1 C4 138.1(3) 15_665 16_465 ?
C4 N1 C4 119.6(4) 2_575 16_465 ?
C4 N1 C4 82.65(9) 13_575 16_465 ?
C4 N1 C4 119.0(4) 3_665 16_465 ?
C4 N1 C4 41.5(4) . 16_465 ?
C4 N1 C4 119.0(4) 15_665 4_465 ?
C4 N1 C4 82.65(9) 2_575 4_465 ?
C4 N1 C4 41.5(4) 13_575 4_465 ?
C4 N1 C4 138.1(3) 3_665 4_465 ?
C4 N1 C4 82.65(9) . 4_465 ?
C4 N1 C4 42.3(4) 16_465 4_465 ?
C4 N1 C4 82.65(9) 15_665 14 ?
C4 N1 C4 119.0(4) 2_575 14 ?
C4 N1 C4 138.1(3) 13_575 14 ?
C4 N1 C4 41.5(4) 3_665 14 ?
C4 N1 C4 42.3(4) . 14 ?
C4 N1 C4 82.65(9) 16_465 14 ?
C4 N1 C4 119.6(4) 4_465 14 ?
C4 N1 Zn1 110.95(14) 15_665 . ?
C4 N1 Zn1 110.95(14) 2_575 . ?
C4 N1 Zn1 110.95(14) 13_575 . ?
C4 N1 Zn1 110.95(14) 3_665 . ?
C4 N1 Zn1 110.95(14) . . ?
C4 N1 Zn1 110.95(14) 16_465 . ?
C4 N1 Zn1 110.95(14) 4_465 . ?
C4 N1 Zn1 110.95(14) 14 . ?
O1 C1 O1 16.1(6) . 13_575 ?
O1 C1 O1 122.9(2) . 10_556 ?
O1 C1 O1 125.6(2) 13_575 10_556 ?
O1 C1 O1 125.6(2) . 6_576 ?
O1 C1 O1 122.9(2) 13_575 6_576 ?
O1 C1 O1 16.1(6) 10_556 6_576 ?
O1 C1 C2 117.19(10) . . ?
O1 C1 C2 117.19(10) 13_575 . ?
O1 C1 C2 117.19(10) 10_556 . ?
O1 C1 C2 117.19(10) 6_576 . ?
C3 C2 C3 118.2(2) 10_556 . ?
C3 C2 C1 120.89(10) 10_556 . ?
C3 C2 C1 120.89(10) . . ?
C2 C3 C3 120.89(10) . 2_675 ?
N1 C4 C4 110.95(14) . 10 ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.062

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-200K
_database_code_depnum_ccdc_archive 'CCDC 1426629'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O8 Zn2'
_chemical_formula_weight         571.14

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   10.9504(3)
_cell_length_b                   10.9504(3)
_cell_length_c                   9.6032(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1151.53(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5402
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      46.87

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7758
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1280
_reflns_number_gt                1190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+0.5253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1280
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.0000 0.34998(3) 0.01143(9) Uani 1 8 d S T P . .
O1 O 0.18270(12) 1.0163(5) 0.38467(14) 0.0228(9) Uani 0.5 1 d . . P . .
N1 N 0.0000 1.0000 0.1341(2) 0.0143(4) Uani 1 8 d S T P . .
C1 C 0.23529(17) 1.0000 0.5000 0.0215(4) Uani 1 4 d S T P . .
C2 C 0.37258(17) 1.0000 0.5000 0.0238(4) Uani 1 4 d S T P . .
C3 C 0.43666(15) 1.0000 0.62239(17) 0.0550(7) Uani 1 2 d S T P . .
H3 H 0.3938 1.0000 0.7084 0.066 Uiso 1 2 calc R U P . .
C4 C 0.0478(5) 1.1136(3) 0.0799(3) 0.069(3) Uani 0.375 1 d . . P . .
H4A H 0.1322 1.1256 0.1142 0.083 Uiso 0.75 2 calc R U P . .
H4B H -0.0027 1.1824 0.1142 0.083 Uiso 0.75 2 calc R U P . .


_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 O1 2.0361(14) . ?
Zn1 O1 2.0361(13) 16_465 ?
Zn1 O1 2.0361(14) 13_575 ?
Zn1 O1 2.0361(13) 3_665 ?
Zn1 O1 2.0361(13) 15_665 ?
Zn1 O1 2.0361(14) 2_575 ?
Zn1 O1 2.0361(14) 14 ?
Zn1 O1 2.0361(13) 4_465 ?
Zn1 N1 2.073(2) . ?
Zn1 Zn1 2.8814(6) 9_576 ?
O1 O1 0.357(10) 13_575 ?
O1 C1 1.2609(17) . ?
N1 C4 1.447(3) 16_465 ?
N1 C4 1.447(3) . ?
N1 C4 1.447(3) 3_665 ?
N1 C4 1.447(3) 14 ?
N1 C4 1.447(3) 4_465 ?
N1 C4 1.447(3) 15_665 ?
N1 C4 1.447(3) 2_575 ?
N1 C4 1.447(3) 13_575 ?
C1 O1 1.2609(17) 13_575 ?
C1 O1 1.2609(17) 10_556 ?
C1 O1 1.2609(17) 6_576 ?
C1 C2 1.503(3) . ?
C2 C3 1.3688(19) 10_556 ?
C2 C3 1.3688(19) . ?
C3 C3 1.387(3) 2_675 ?
C4 C4 1.534(5) 10 ?

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 Zn1 O1 78.5(3) . 16_465 ?
O1 Zn1 O1 10.0(3) . 13_575 ?
O1 Zn1 O1 88.466(13) 16_465 13_575 ?
O1 Zn1 O1 88.466(13) . 3_665 ?
O1 Zn1 O1 10.0(3) 16_465 3_665 ?
O1 Zn1 O1 98.4(3) 13_575 3_665 ?
O1 Zn1 O1 98.4(3) . 15_665 ?
O1 Zn1 O1 161.16(8) 16_465 15_665 ?
O1 Zn1 O1 88.466(13) 13_575 15_665 ?
O1 Zn1 O1 158.61(15) 3_665 15_665 ?
O1 Zn1 O1 161.16(8) . 2_575 ?
O1 Zn1 O1 98.4(3) 16_465 2_575 ?
O1 Zn1 O1 158.61(15) 13_575 2_575 ?
O1 Zn1 O1 88.466(13) 3_665 2_575 ?
O1 Zn1 O1 78.5(3) 15_665 2_575 ?
O1 Zn1 O1 158.61(15) . 14 ?
O1 Zn1 O1 88.466(13) 16_465 14 ?
O1 Zn1 O1 161.16(8) 13_575 14 ?
O1 Zn1 O1 78.5(3) 3_665 14 ?
O1 Zn1 O1 88.466(13) 15_665 14 ?
O1 Zn1 O1 10.0(3) 2_575 14 ?
O1 Zn1 O1 88.465(13) . 4_465 ?
O1 Zn1 O1 158.61(15) 16_465 4_465 ?
O1 Zn1 O1 78.5(3) 13_575 4_465 ?
O1 Zn1 O1 161.16(8) 3_665 4_465 ?
O1 Zn1 O1 10.0(3) 15_665 4_465 ?
O1 Zn1 O1 88.466(13) 2_575 4_465 ?
O1 Zn1 O1 98.4(3) 14 4_465 ?
O1 Zn1 N1 99.42(4) . . ?
O1 Zn1 N1 99.42(4) 16_465 . ?
O1 Zn1 N1 99.42(4) 13_575 . ?
O1 Zn1 N1 99.42(4) 3_665 . ?
O1 Zn1 N1 99.42(4) 15_665 . ?
O1 Zn1 N1 99.42(4) 2_575 . ?
O1 Zn1 N1 99.42(4) 14 . ?
O1 Zn1 N1 99.42(4) 4_465 . ?
O1 Zn1 Zn1 80.58(4) . 9_576 ?
O1 Zn1 Zn1 80.58(4) 16_465 9_576 ?
O1 Zn1 Zn1 80.58(4) 13_575 9_576 ?
O1 Zn1 Zn1 80.58(4) 3_665 9_576 ?
O1 Zn1 Zn1 80.58(4) 15_665 9_576 ?
O1 Zn1 Zn1 80.58(4) 2_575 9_576 ?
O1 Zn1 Zn1 80.58(4) 14 9_576 ?
O1 Zn1 Zn1 80.58(4) 4_465 9_576 ?
N1 Zn1 Zn1 180.0 . 9_576 ?
O1 O1 C1 81.9(2) 13_575 . ?
O1 O1 Zn1 84.98(14) 13_575 . ?
C1 O1 Zn1 125.46(14) . . ?
C4 N1 C4 41.3(4) 16_465 . ?
C4 N1 C4 118.6(4) 16_465 3_665 ?
C4 N1 C4 82.56(9) . 3_665 ?
C4 N1 C4 82.56(9) 16_465 14 ?
C4 N1 C4 42.4(4) . 14 ?
C4 N1 C4 41.3(4) 3_665 14 ?
C4 N1 C4 42.4(4) 16_465 4_465 ?
C4 N1 C4 82.56(9) . 4_465 ?
C4 N1 C4 137.8(3) 3_665 4_465 ?
C4 N1 C4 119.5(4) 14 4_465 ?
C4 N1 C4 137.8(3) 16_465 15_665 ?
C4 N1 C4 119.5(4) . 15_665 ?
C4 N1 C4 42.4(4) 3_665 15_665 ?
C4 N1 C4 82.56(9) 14 15_665 ?
C4 N1 C4 118.6(4) 4_465 15_665 ?
C4 N1 C4 119.5(4) 16_465 2_575 ?
C4 N1 C4 137.8(3) . 2_575 ?
C4 N1 C4 82.56(9) 3_665 2_575 ?
C4 N1 C4 118.6(4) 14 2_575 ?
C4 N1 C4 82.56(9) 4_465 2_575 ?
C4 N1 C4 41.3(4) 15_665 2_575 ?
C4 N1 C4 82.56(9) 16_465 13_575 ?
C4 N1 C4 118.6(4) . 13_575 ?
C4 N1 C4 119.5(4) 3_665 13_575 ?
C4 N1 C4 137.8(3) 14 13_575 ?
C4 N1 C4 41.3(4) 4_465 13_575 ?
C4 N1 C4 82.56(9) 15_665 13_575 ?
C4 N1 C4 42.4(4) 2_575 13_575 ?
C4 N1 Zn1 111.09(14) 16_465 . ?
C4 N1 Zn1 111.09(14) . . ?
C4 N1 Zn1 111.09(14) 3_665 . ?
C4 N1 Zn1 111.09(14) 14 . ?
C4 N1 Zn1 111.09(14) 4_465 . ?
C4 N1 Zn1 111.09(14) 15_665 . ?
C4 N1 Zn1 111.09(14) 2_575 . ?
C4 N1 Zn1 111.09(14) 13_575 . ?
O1 C1 O1 125.7(2) 13_575 10_556 ?
O1 C1 O1 122.9(2) 13_575 6_576 ?
O1 C1 O1 16.3(4) 10_556 6_576 ?
O1 C1 O1 16.3(4) 13_575 . ?
O1 C1 O1 122.9(2) 10_556 . ?
O1 C1 O1 125.7(2) 6_576 . ?
O1 C1 C2 117.17(10) 13_575 . ?
O1 C1 C2 117.17(10) 10_556 . ?
O1 C1 C2 117.17(10) 6_576 . ?
O1 C1 C2 117.17(10) . . ?
C3 C2 C3 118.33(19) 10_556 . ?
C3 C2 C1 120.84(10) 10_556 . ?
C3 C2 C1 120.84(10) . . ?
C2 C3 C3 120.84(10) . 2_675 ?
N1 C4 C4 111.09(14) . 10 ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.065

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-150K
_database_code_depnum_ccdc_archive 'CCDC 1426630'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O8 Zn2'
_chemical_formula_weight         571.14

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   10.9554(3)
_cell_length_b                   10.9554(3)
_cell_length_c                   9.5967(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1151.80(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5869
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      40.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7085
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1065
_reflns_number_gt                1016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+0.4582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1065
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.0000 0.35006(3) 0.00896(9) Uani 1 8 d S T P . .
O1 O 0.18277(11) 1.0163(4) 0.38460(13) 0.0186(8) Uani 0.5 1 d . . P . .
N1 N 0.0000 1.0000 0.1342(2) 0.0115(4) Uani 1 8 d S T P . .
C1 C 0.23536(16) 1.0000 0.5000 0.0173(3) Uani 1 4 d S T P . .
C2 C 0.37258(16) 1.0000 0.5000 0.0186(4) Uani 1 4 d S T P . .
C3 C 0.43663(14) 1.0000 0.62269(16) 0.0483(6) Uani 1 2 d S T P . .
H3 H 0.3938 1.0000 0.7088 0.058 Uiso 1 2 calc R U P . .
C4 C 0.0477(4) 1.1137(3) 0.0800(3) 0.066(2) Uani 0.375 1 d . . P . .
H4A H 0.1321 1.1258 0.1143 0.079 Uiso 0.75 2 calc R U P . .
H4B H -0.0028 1.1823 0.1143 0.079 Uiso 0.75 2 calc R U P . .


_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 O1 2.0374(13) 16_465 ?
Zn1 O1 2.0374(13) 13_575 ?
Zn1 O1 2.0374(13) 3_665 ?
Zn1 O1 2.0374(13) 15_665 ?
Zn1 O1 2.0374(13) 2_575 ?
Zn1 O1 2.0374(13) 14 ?
Zn1 O1 2.0374(13) 4_465 ?
Zn1 O1 2.0374(13) . ?
Zn1 N1 2.071(2) . ?
Zn1 Zn1 2.8778(5) 9_576 ?
O1 O1 0.358(9) 13_575 ?
O1 C1 1.2612(15) . ?
N1 C4 1.448(3) 16_465 ?
N1 C4 1.448(3) 3_665 ?
N1 C4 1.448(3) . ?
N1 C4 1.448(3) 14 ?
N1 C4 1.448(3) 4_465 ?
N1 C4 1.448(3) 15_665 ?
N1 C4 1.448(3) 2_575 ?
N1 C4 1.448(3) 13_575 ?
C1 O1 1.2611(16) 13_575 ?
C1 O1 1.2611(15) 10_556 ?
C1 O1 1.2611(16) 6_576 ?
C1 C2 1.503(2) . ?
C2 C3 1.3706(18) 10_556 ?
C2 C3 1.3707(18) . ?
C3 C3 1.388(3) 2_675 ?
C4 C4 1.535(5) 10 ?

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 Zn1 O1 88.484(12) 16_465 13_575 ?
O1 Zn1 O1 10.1(3) 16_465 3_665 ?
O1 Zn1 O1 98.4(3) 13_575 3_665 ?
O1 Zn1 O1 161.28(7) 16_465 15_665 ?
O1 Zn1 O1 88.484(12) 13_575 15_665 ?
O1 Zn1 O1 158.69(14) 3_665 15_665 ?
O1 Zn1 O1 98.4(3) 16_465 2_575 ?
O1 Zn1 O1 158.69(13) 13_575 2_575 ?
O1 Zn1 O1 88.484(12) 3_665 2_575 ?
O1 Zn1 O1 78.5(3) 15_665 2_575 ?
O1 Zn1 O1 88.484(12) 16_465 14 ?
O1 Zn1 O1 161.28(7) 13_575 14 ?
O1 Zn1 O1 78.5(3) 3_665 14 ?
O1 Zn1 O1 88.484(12) 15_665 14 ?
O1 Zn1 O1 10.1(3) 2_575 14 ?
O1 Zn1 O1 158.69(14) 16_465 4_465 ?
O1 Zn1 O1 78.5(3) 13_575 4_465 ?
O1 Zn1 O1 161.28(7) 3_665 4_465 ?
O1 Zn1 O1 10.1(3) 15_665 4_465 ?
O1 Zn1 O1 88.484(12) 2_575 4_465 ?
O1 Zn1 O1 98.4(3) 14 4_465 ?
O1 Zn1 O1 78.5(3) 16_465 . ?
O1 Zn1 O1 10.1(3) 13_575 . ?
O1 Zn1 O1 88.485(12) 3_665 . ?
O1 Zn1 O1 98.4(3) 15_665 . ?
O1 Zn1 O1 161.28(7) 2_575 . ?
O1 Zn1 O1 158.69(14) 14 . ?
O1 Zn1 O1 88.483(12) 4_465 . ?
O1 Zn1 N1 99.36(4) 16_465 . ?
O1 Zn1 N1 99.36(4) 13_575 . ?
O1 Zn1 N1 99.36(4) 3_665 . ?
O1 Zn1 N1 99.36(4) 15_665 . ?
O1 Zn1 N1 99.36(4) 2_575 . ?
O1 Zn1 N1 99.36(4) 14 . ?
O1 Zn1 N1 99.36(4) 4_465 . ?
O1 Zn1 N1 99.36(4) . . ?
O1 Zn1 Zn1 80.64(4) 16_465 9_576 ?
O1 Zn1 Zn1 80.64(4) 13_575 9_576 ?
O1 Zn1 Zn1 80.64(4) 3_665 9_576 ?
O1 Zn1 Zn1 80.64(4) 15_665 9_576 ?
O1 Zn1 Zn1 80.64(4) 2_575 9_576 ?
O1 Zn1 Zn1 80.64(4) 14 9_576 ?
O1 Zn1 Zn1 80.64(4) 4_465 9_576 ?
O1 Zn1 Zn1 80.64(4) . 9_576 ?
N1 Zn1 Zn1 180.0 . 9_576 ?
O1 O1 C1 81.8(2) 13_575 . ?
O1 O1 Zn1 84.96(13) 13_575 . ?
C1 O1 Zn1 125.40(13) . . ?
C4 N1 C4 118.7(3) 16_465 3_665 ?
C4 N1 C4 41.3(4) 16_465 . ?
C4 N1 C4 82.57(9) 3_665 . ?
C4 N1 C4 82.57(9) 16_465 14 ?
C4 N1 C4 41.3(4) 3_665 14 ?
C4 N1 C4 42.3(4) . 14 ?
C4 N1 C4 42.3(4) 16_465 4_465 ?
C4 N1 C4 137.8(3) 3_665 4_465 ?
C4 N1 C4 82.57(9) . 4_465 ?
C4 N1 C4 119.5(3) 14 4_465 ?
C4 N1 C4 137.8(3) 16_465 15_665 ?
C4 N1 C4 42.3(4) 3_665 15_665 ?
C4 N1 C4 119.5(3) . 15_665 ?
C4 N1 C4 82.57(9) 14 15_665 ?
C4 N1 C4 118.7(3) 4_465 15_665 ?
C4 N1 C4 119.5(3) 16_465 2_575 ?
C4 N1 C4 82.56(9) 3_665 2_575 ?
C4 N1 C4 137.8(3) . 2_575 ?
C4 N1 C4 118.7(3) 14 2_575 ?
C4 N1 C4 82.57(9) 4_465 2_575 ?
C4 N1 C4 41.3(4) 15_665 2_575 ?
C4 N1 C4 82.56(9) 16_465 13_575 ?
C4 N1 C4 119.5(3) 3_665 13_575 ?
C4 N1 C4 118.7(3) . 13_575 ?
C4 N1 C4 137.8(3) 14 13_575 ?
C4 N1 C4 41.3(4) 4_465 13_575 ?
C4 N1 C4 82.57(9) 15_665 13_575 ?
C4 N1 C4 42.3(4) 2_575 13_575 ?
C4 N1 Zn1 111.08(13) 16_465 . ?
C4 N1 Zn1 111.08(13) 3_665 . ?
C4 N1 Zn1 111.08(13) . . ?
C4 N1 Zn1 111.08(13) 14 . ?
C4 N1 Zn1 111.08(13) 4_465 . ?
C4 N1 Zn1 111.08(13) 15_665 . ?
C4 N1 Zn1 111.08(13) 2_575 . ?
C4 N1 Zn1 111.08(13) 13_575 . ?
O1 C1 O1 125.63(18) 13_575 10_556 ?
O1 C1 O1 122.8(2) 13_575 6_576 ?
O1 C1 O1 16.3(4) 10_556 6_576 ?
O1 C1 O1 16.3(4) 13_575 . ?
O1 C1 O1 122.8(2) 10_556 . ?
O1 C1 O1 125.64(18) 6_576 . ?
O1 C1 C2 117.18(9) 13_575 . ?
O1 C1 C2 117.18(9) 10_556 . ?
O1 C1 C2 117.18(9) 6_576 . ?
O1 C1 C2 117.18(9) . . ?
C3 C2 C3 118.41(18) 10_556 . ?
C3 C2 C1 120.79(9) 10_556 . ?
C3 C2 C1 120.79(9) . . ?
C2 C3 C3 120.79(9) . 2_675 ?
N1 C4 C4 111.08(13) . 10 ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-100K
_database_code_depnum_ccdc_archive 'CCDC 1426631'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O8 Zn2'
_chemical_formula_weight         571.14

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           125
_space_group_name_H-M_alt        'P 4/n b m'
_space_group_name_Hall           '-P 4a 2b'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.4893(5)
_cell_length_b                   15.4893(5)
_cell_length_c                   9.5826(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2299.04(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6900
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      47.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.069
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   mult-scan
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8834
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.904
_diffrn_reflns_theta_max         28.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             1526
_reflns_number_gt                1198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.1719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1526
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.7500 0.7500 0.64965(2) 0.00684(9) Uani 1 4 d S T P . .
O1 O 0.64932(6) 0.66832(6) 0.61485(10) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.7500 0.7500 0.86520(19) 0.0092(4) Uani 1 4 d S T P . .
C1 C 0.63249(7) 0.63249(7) 0.5000 0.0123(3) Uani 1 2 d S T P . .
C2 C 0.56374(7) 0.56374(7) 0.5000 0.0135(3) Uani 1 2 d S T P . .
C3 C 0.54459(10) 0.51893(10) 0.37902(16) 0.0267(3) Uani 1 1 d . . . . .
H3 H 0.5750 0.5316 0.2954 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7360(13) 0.8362(4) 0.9203(5) 0.058(3) Uani 0.375 1 d . . P . .
H4A H 0.6935 0.8681 0.8628 0.070 Uiso 0.375 1 calc R U P . .
H4B H 0.7907 0.8693 0.9224 0.070 Uiso 0.375 1 calc R U P . .
C5 C 0.6986(11) 0.8205(9) 1.0804(5) 0.065(3) Uani 0.375 1 d . . P . .
H5A H 0.7060 0.8731 1.1380 0.078 Uiso 0.375 1 calc R U P . .
H5B H 0.6367 0.8049 1.0782 0.078 Uiso 0.375 1 calc R U P . .


_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 O1 2.0356(9) . ?
Zn1 O1 2.0356(9) 2_665 ?
Zn1 O1 2.0356(9) 4_565 ?
Zn1 O1 2.0356(9) 3_655 ?
Zn1 N1 2.0655(19) . ?
Zn1 Zn1 2.8682(5) 5_656 ?
O1 C1 1.2598(11) . ?
N1 C5 1.449(5) 6_567 ?
N1 C5 1.449(5) 7_557 ?
N1 C5 1.449(5) 5_657 ?
N1 C5 1.449(5) 8_667 ?
N1 C4 1.453(5) 4_565 ?
N1 C4 1.453(5) . ?
N1 C4 1.453(5) 3_655 ?
N1 C4 1.453(5) 2_665 ?
C1 O1 1.2598(11) 7_556 ?
C1 C2 1.506(2) . ?
C2 C3 1.3833(16) . ?
C2 C3 1.3833(16) 7_556 ?
C3 C3 1.392(3) 15_665 ?
C3 H3 0.9500 . ?
C4 C5 1.658(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.449(5) 5_657 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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 Zn1 O1 161.14(6) . 2_665 ?
O1 Zn1 O1 88.463(9) . 4_565 ?
O1 Zn1 O1 88.461(9) 2_665 4_565 ?
O1 Zn1 O1 88.460(9) . 3_655 ?
O1 Zn1 O1 88.461(9) 2_665 3_655 ?
O1 Zn1 O1 161.14(6) 4_565 3_655 ?
O1 Zn1 N1 99.43(3) . . ?
O1 Zn1 N1 99.43(3) 2_665 . ?
O1 Zn1 N1 99.43(3) 4_565 . ?
O1 Zn1 N1 99.43(3) 3_655 . ?
O1 Zn1 Zn1 80.57(3) . 5_656 ?
O1 Zn1 Zn1 80.57(3) 2_665 5_656 ?
O1 Zn1 Zn1 80.57(3) 4_565 5_656 ?
O1 Zn1 Zn1 80.57(3) 3_655 5_656 ?
N1 Zn1 Zn1 180.0 . 5_656 ?
C1 O1 Zn1 125.13(9) . . ?
C5 N1 C5 82.55(13) 6_567 7_557 ?
C5 N1 C5 137.8(4) 6_567 5_657 ?
C5 N1 C5 82.55(13) 7_557 5_657 ?
C5 N1 C5 82.55(13) 6_567 8_667 ?
C5 N1 C5 137.8(4) 7_557 8_667 ?
C5 N1 C5 82.55(13) 5_657 8_667 ?
C5 N1 C4 119.1(3) 6_567 4_565 ?
C5 N1 C4 42.1(4) 7_557 4_565 ?
C5 N1 C4 41.5(4) 5_657 4_565 ?
C5 N1 C4 118.7(3) 8_667 4_565 ?
C5 N1 C4 118.7(3) 6_567 . ?
C5 N1 C4 119.1(3) 7_557 . ?
C5 N1 C4 42.1(4) 5_657 . ?
C5 N1 C4 41.5(4) 8_667 . ?
C4 N1 C4 82.42(13) 4_565 . ?
C5 N1 C4 41.5(4) 6_567 3_655 ?
C5 N1 C4 118.7(3) 7_557 3_655 ?
C5 N1 C4 119.1(3) 5_657 3_655 ?
C5 N1 C4 42.1(4) 8_667 3_655 ?
C4 N1 C4 137.4(4) 4_565 3_655 ?
C4 N1 C4 82.42(14) . 3_655 ?
C5 N1 C4 42.1(4) 6_567 2_665 ?
C5 N1 C4 41.5(4) 7_557 2_665 ?
C5 N1 C4 118.7(3) 5_657 2_665 ?
C5 N1 C4 119.1(3) 8_667 2_665 ?
C4 N1 C4 82.42(13) 4_565 2_665 ?
C4 N1 C4 137.4(4) . 2_665 ?
C4 N1 C4 82.41(13) 3_655 2_665 ?
C5 N1 Zn1 111.11(19) 6_567 . ?
C5 N1 Zn1 111.11(19) 7_557 . ?
C5 N1 Zn1 111.11(19) 5_657 . ?
C5 N1 Zn1 111.11(19) 8_667 . ?
C4 N1 Zn1 111.3(2) 4_565 . ?
C4 N1 Zn1 111.3(2) . . ?
C4 N1 Zn1 111.3(2) 3_655 . ?
C4 N1 Zn1 111.3(2) 2_665 . ?
O1 C1 O1 125.51(15) 7_556 . ?
O1 C1 C2 117.25(7) 7_556 . ?
O1 C1 C2 117.25(7) . . ?
C3 C2 C3 119.16(16) . 7_556 ?
C3 C2 C1 120.42(8) . . ?
C3 C2 C1 120.42(8) 7_556 . ?
C2 C3 C3 120.42(8) . 15_665 ?
C2 C3 H3 119.8 . . ?
C3 C3 H3 119.8 15_665 . ?
N1 C4 C5 104.7(9) . . ?
N1 C4 H4A 110.8 . . ?
C5 C4 H4A 110.8 . . ?
N1 C4 H4B 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
N1 C5 C4 104.6(8) 5_657 . ?
N1 C5 H5A 110.8 5_657 . ?
C4 C5 H5A 110.8 . . ?
N1 C5 H5B 110.8 5_657 . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O1 -9.20(4) . . . 7_556 ?
Zn1 O1 C1 C2 170.79(4) . . . . ?
O1 C1 C2 C3 2.92(10) 7_556 . . . ?
O1 C1 C2 C3 -177.07(10) . . . . ?
O1 C1 C2 C3 -177.08(10) 7_556 . . 7_556 ?
O1 C1 C2 C3 2.93(10) . . . 7_556 ?
C3 C2 C3 C3 -0.002(1) 7_556 . . 15_665 ?
C1 C2 C3 C3 179.999(0) . . . 15_665 ?
C5 N1 C4 C5 26.7(11) 6_567 . . . ?
C5 N1 C4 C5 -71.1(11) 7_557 . . . ?
C5 N1 C4 C5 -104.0(11) 5_657 . . . ?
C5 N1 C4 C5 59.4(12) 8_667 . . . ?
C4 N1 C4 C5 -92.4(11) 4_565 . . . ?
C4 N1 C4 C5 47.7(11) 3_655 . . . ?
C4 N1 C4 C5 -22.4(11) 2_665 . . . ?
Zn1 N1 C4 C5 157.6(11) . . . . ?
N1 C4 C5 N1 41(2) . . . 5_657 ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.047

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-DMF-298K
_database_code_depnum_ccdc_archive 'CCDC 1426632'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N6 O12 Zn2'
_chemical_formula_weight         863.52

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.0624(12)
_cell_length_b                   15.0624(12)
_cell_length_c                   19.2541(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4368.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4615
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      32.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.158
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12202
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.705
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1808
_reflns_number_gt                1238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+6.9753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1808
_refine_ls_number_parameters     85
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.07664(2) 0.02364(16) Uani 1 4 d S T P . .
N1 N 0.0000 0.0000 0.18290(16) 0.0239(6) Uani 1 4 d S T P . .
O1 O -0.05593(14) 0.12067(12) 0.05772(10) 0.0511(5) Uani 1 1 d . . . . .
C1 C -0.0790(2) 0.1507(2) 0.0000 0.0356(6) Uani 1 2 d S T P . .
C2 C -0.1409(2) 0.2286(2) 0.0000 0.0343(6) Uani 1 2 d S T P . .
C3 C -0.17197(18) 0.26332(18) 0.06200(12) 0.0462(6) Uani 1 1 d . . . . .
H3 H -0.1490 0.2429 0.1039 0.055 Uiso 1 1 calc R U . . .
C4 C -0.044(2) 0.0778(15) 0.2110(4) 0.093(7) Uani 0.375 1 d . . P . .
H4A H -0.0939 0.0953 0.1823 0.112 Uiso 0.375 1 calc R U P . .
H4B H -0.0031 0.1274 0.2149 0.112 Uiso 0.375 1 calc R U P . .
C5 C -0.0842(10) 0.027(3) 0.2089(4) 0.108(8) Uani 0.375 1 d . . P . .
O1S O -0.2720(13) 0.1100(13) 0.2396(10) 0.353(14) Uani 0.5 1 d D . P . .
N1S N -0.3657(5) 0.1343(5) 0.1546(6) 0.175(4) Uani 1 2 d DS T P . .
C1S C -0.3383(9) 0.1617(9) 0.2160(7) 0.319(14) Uani 1 2 d DS T P . .
H1S H -0.3616 0.2102 0.2398 0.383 Uiso 0.5 1 calc R U P . .
C2S C -0.3210(8) 0.0640(7) 0.1192(7) 0.325(9) Uani 1 1 d D . . . .
H2S1 H -0.3498 0.0529 0.0756 0.488 Uiso 1 1 calc R U . . .
H2S2 H -0.2604 0.0807 0.1110 0.488 Uiso 1 1 calc R U . . .
H2S3 H -0.3227 0.0113 0.1471 0.488 Uiso 1 1 calc R U . . .


_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 O1 2.0361(17) 3 ?
Zn1 O1 2.0361(17) 4 ?
Zn1 O1 2.0361(17) 2 ?
Zn1 O1 2.0362(17) . ?
Zn1 N1 2.046(3) . ?
Zn1 Zn1 2.9512(8) 17 ?
N1 C5 1.421(9) 2 ?
N1 C5 1.421(9) 4 ?
N1 C5 1.421(9) 3 ?
N1 C5 1.421(9) . ?
N1 C4 1.452(10) 4 ?
N1 C4 1.452(10) 3 ?
N1 C4 1.452(10) . ?
N1 C4 1.452(10) 2 ?
O1 C1 1.249(2) . ?
C1 O1 1.249(2) 18 ?
C1 C2 1.498(4) . ?
C2 C3 1.385(3) 18 ?
C2 C3 1.385(3) . ?
C3 C3 1.378(5) 32_455 ?
C4 C4 1.67(4) 8 ?
C4 C4 2.00(5) 5 ?
C5 C5 1.77(5) 6 ?
C5 C5 2.00(5) 8 ?
O1S C1S 1.345(8) . ?
N1S C1S 1.319(8) . ?
N1S C2S 1.428(6) . ?
N1S C2S 1.428(6) 32_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 Zn1 O1 159.39(11) 3 4 ?
O1 Zn1 O1 88.167(19) 3 2 ?
O1 Zn1 O1 88.167(19) 4 2 ?
O1 Zn1 O1 88.167(19) 3 . ?
O1 Zn1 O1 88.166(19) 4 . ?
O1 Zn1 O1 159.39(11) 2 . ?
O1 Zn1 N1 100.30(5) 3 . ?
O1 Zn1 N1 100.30(5) 4 . ?
O1 Zn1 N1 100.30(5) 2 . ?
O1 Zn1 N1 100.30(5) . . ?
O1 Zn1 Zn1 79.70(5) 3 17 ?
O1 Zn1 Zn1 79.70(5) 4 17 ?
O1 Zn1 Zn1 79.70(5) 2 17 ?
O1 Zn1 Zn1 79.70(5) . 17 ?
N1 Zn1 Zn1 180.0 . 17 ?
C5 N1 C5 82.9(3) 2 4 ?
C5 N1 C5 82.9(2) 2 3 ?
C5 N1 C5 138.7(8) 4 3 ?
C5 N1 C5 138.7(8) 2 . ?
C5 N1 C5 82.9(2) 4 . ?
C5 N1 C5 82.9(3) 3 . ?
C5 N1 C4 43.7(8) 2 4 ?
C5 N1 C4 39.9(8) 4 4 ?
C5 N1 C4 120.3(7) 3 4 ?
C5 N1 C4 117.4(7) . 4 ?
C5 N1 C4 117.4(7) 2 3 ?
C5 N1 C4 120.3(7) 4 3 ?
C5 N1 C4 39.9(8) 3 3 ?
C5 N1 C4 43.7(8) . 3 ?
C4 N1 C4 136.2(7) 4 3 ?
C5 N1 C4 120.3(7) 2 . ?
C5 N1 C4 43.7(8) 4 . ?
C5 N1 C4 117.4(7) 3 . ?
C5 N1 C4 39.9(8) . . ?
C4 N1 C4 82.0(2) 4 . ?
C4 N1 C4 82.0(2) 3 . ?
C5 N1 C4 39.9(8) 2 2 ?
C5 N1 C4 117.4(7) 4 2 ?
C5 N1 C4 43.7(8) 3 2 ?
C5 N1 C4 120.3(7) . 2 ?
C4 N1 C4 82.0(2) 4 2 ?
C4 N1 C4 82.0(2) 3 2 ?
C4 N1 C4 136.2(7) . 2 ?
C5 N1 Zn1 110.6(4) 2 . ?
C5 N1 Zn1 110.6(4) 4 . ?
C5 N1 Zn1 110.6(4) 3 . ?
C5 N1 Zn1 110.6(4) . . ?
C4 N1 Zn1 111.9(4) 4 . ?
C4 N1 Zn1 111.9(4) 3 . ?
C4 N1 Zn1 111.9(4) . . ?
C4 N1 Zn1 111.9(4) 2 . ?
C1 O1 Zn1 126.70(18) . . ?
O1 C1 O1 125.6(3) . 18 ?
O1 C1 C2 117.18(15) . . ?
O1 C1 C2 117.18(15) 18 . ?
C3 C2 C3 119.1(3) 18 . ?
C3 C2 C1 120.40(14) 18 . ?
C3 C2 C1 120.40(14) . . ?
C3 C3 C2 120.40(14) 32_455 . ?
N1 C4 C4 103.2(17) . 8 ?
N1 C4 C4 88.7(19) . 5 ?
C4 C4 C4 61.8(9) 8 5 ?
N1 C5 C5 101(2) . 6 ?
N1 C5 C5 91(2) . 8 ?
C5 C5 C5 59.4(6) 6 8 ?
C1S N1S C2S 120.8(5) . . ?
C1S N1S C2S 120.8(5) . 32_455 ?
C2S N1S C2S 118.1(11) . 32_455 ?
N1S C1S O1S 110.7(9) . . ?

_refine_diff_density_max         0.592
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-DMF-250K
_database_code_depnum_ccdc_archive 'CCDC 1426633'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N6 O12 Zn2'
_chemical_formula_weight         863.52

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.0294(5)
_cell_length_b                   15.0294(5)
_cell_length_c                   19.2362(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4345.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    4678
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      32.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12137
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.710
_diffrn_reflns_theta_max         30.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1795
_reflns_number_gt                1252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+8.1841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1795
_refine_ls_number_parameters     85
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.07664(2) 0.02231(16) Uani 1 4 d S T P . .
N1 N 0.0000 0.0000 0.18296(17) 0.0225(6) Uani 1 4 d S T P . .
O1 O -0.05434(14) 0.12168(12) 0.05779(10) 0.0490(5) Uani 1 1 d . . . . .
C1 C -0.0773(2) 0.1518(2) 0.0000 0.0328(6) Uani 1 2 d S T P . .
C2 C -0.1393(2) 0.2300(2) 0.0000 0.0314(6) Uani 1 2 d S T P . .
C3 C -0.17047(18) 0.26451(17) 0.06218(11) 0.0407(6) Uani 1 1 d . . . . .
H3 H -0.1473 0.2436 0.1045 0.049 Uiso 1 1 calc R U . . .
C4 C -0.046(3) 0.0779(14) 0.2112(5) 0.086(7) Uani 0.375 1 d . . P . .
H4A H -0.0971 0.0940 0.1823 0.103 Uiso 0.375 1 calc R U P . .
H4B H -0.0056 0.1290 0.2141 0.103 Uiso 0.375 1 calc R U P . .
C5 C -0.0847(11) 0.025(3) 0.2086(4) 0.098(8) Uani 0.375 1 d . . P . .
O1S O -0.2679(10) 0.1126(12) 0.2392(8) 0.295(10) Uani 0.5 1 d D . P . .
N1S N -0.3650(4) 0.1350(4) 0.1556(5) 0.151(3) Uani 1 2 d DS T P . .
C1S C -0.3360(7) 0.1640(7) 0.2164(6) 0.245(8) Uani 1 2 d DS T P . .
H1S H -0.3593 0.2132 0.2405 0.294 Uiso 0.5 1 calc R U P . .
C2S C -0.3199(7) 0.0658(6) 0.1193(6) 0.281(7) Uani 1 1 d D . . . .
H2S1 H -0.3507 0.0536 0.0760 0.421 Uiso 1 1 calc R U . . .
H2S2 H -0.2594 0.0842 0.1094 0.421 Uiso 1 1 calc R U . . .
H2S3 H -0.3191 0.0125 0.1477 0.421 Uiso 1 1 calc R U . . .


_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 O1 2.0354(17) 3 ?
Zn1 O1 2.0354(17) 4 ?
Zn1 O1 2.0354(17) 2 ?
Zn1 O1 2.0354(17) . ?
Zn1 N1 2.045(3) . ?
Zn1 Zn1 2.9487(8) 17 ?
N1 C5 1.416(9) 2 ?
N1 C5 1.416(9) 4 ?
N1 C5 1.416(9) 3 ?
N1 C5 1.416(9) . ?
N1 C4 1.463(9) 4 ?
N1 C4 1.463(9) 3 ?
N1 C4 1.463(9) . ?
N1 C4 1.463(9) 2 ?
O1 C1 1.249(2) . ?
C1 O1 1.249(2) 18 ?
C1 C2 1.500(4) . ?
C2 C3 1.385(3) . ?
C2 C3 1.385(3) 18 ?
C3 C3 1.382(5) 32_455 ?
C4 C4 1.64(4) 8 ?
C4 C4 2.03(6) 5 ?
C5 C5 1.76(5) 6 ?
C5 C5 2.03(5) 8 ?
O1S C1S 1.354(8) . ?
N1S C1S 1.322(8) . ?
N1S C2S 1.424(6) . ?
N1S C2S 1.424(6) 32_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 Zn1 O1 159.47(11) 3 4 ?
O1 Zn1 O1 88.180(19) 3 2 ?
O1 Zn1 O1 88.180(19) 4 2 ?
O1 Zn1 O1 88.179(19) 3 . ?
O1 Zn1 O1 88.181(19) 4 . ?
O1 Zn1 O1 159.47(11) 2 . ?
O1 Zn1 N1 100.27(5) 3 . ?
O1 Zn1 N1 100.27(5) 4 . ?
O1 Zn1 N1 100.27(5) 2 . ?
O1 Zn1 N1 100.26(5) . . ?
O1 Zn1 Zn1 79.73(5) 3 17 ?
O1 Zn1 Zn1 79.73(5) 4 17 ?
O1 Zn1 Zn1 79.73(5) 2 17 ?
O1 Zn1 Zn1 79.74(5) . 17 ?
N1 Zn1 Zn1 180.0 . 17 ?
C5 N1 C5 83.0(2) 2 4 ?
C5 N1 C5 83.0(2) 2 3 ?
C5 N1 C5 139.2(8) 4 3 ?
C5 N1 C5 139.2(8) 2 . ?
C5 N1 C5 83.0(2) 4 . ?
C5 N1 C5 83.0(2) 3 . ?
C5 N1 C4 43.8(8) 2 4 ?
C5 N1 C4 40.0(8) 4 4 ?
C5 N1 C4 120.5(7) 3 4 ?
C5 N1 C4 117.6(7) . 4 ?
C5 N1 C4 117.6(7) 2 3 ?
C5 N1 C4 120.5(7) 4 3 ?
C5 N1 C4 40.0(8) 3 3 ?
C5 N1 C4 43.8(8) . 3 ?
C4 N1 C4 136.5(8) 4 3 ?
C5 N1 C4 120.5(7) 2 . ?
C5 N1 C4 43.8(8) 4 . ?
C5 N1 C4 117.6(7) 3 . ?
C5 N1 C4 40.0(8) . . ?
C4 N1 C4 82.1(3) 4 . ?
C4 N1 C4 82.1(3) 3 . ?
C5 N1 C4 40.0(8) 2 2 ?
C5 N1 C4 117.6(7) 4 2 ?
C5 N1 C4 43.8(8) 3 2 ?
C5 N1 C4 120.5(7) . 2 ?
C4 N1 C4 82.1(3) 4 2 ?
C4 N1 C4 82.1(3) 3 2 ?
C4 N1 C4 136.5(8) . 2 ?
C5 N1 Zn1 110.4(4) 2 . ?
C5 N1 Zn1 110.4(4) 4 . ?
C5 N1 Zn1 110.4(4) 3 . ?
C5 N1 Zn1 110.4(4) . . ?
C4 N1 Zn1 111.8(4) 4 . ?
C4 N1 Zn1 111.8(4) 3 . ?
C4 N1 Zn1 111.8(4) . . ?
C4 N1 Zn1 111.8(4) 2 . ?
C1 O1 Zn1 126.55(18) . . ?
O1 C1 O1 125.7(3) 18 . ?
O1 C1 C2 117.14(15) 18 . ?
O1 C1 C2 117.14(15) . . ?
C3 C2 C3 119.5(3) . 18 ?
C3 C2 C1 120.20(14) . . ?
C3 C2 C1 120.20(14) 18 . ?
C3 C3 C2 120.23(14) 32_455 . ?
N1 C4 C4 103.9(16) . 8 ?
N1 C4 C4 87(2) . 5 ?
C4 C4 C4 62.0(10) 8 5 ?
N1 C5 C5 102(2) . 6 ?
N1 C5 C5 90(2) . 8 ?
C5 C5 C5 58.8(7) 6 8 ?
C1S N1S C2S 121.2(5) . . ?
C1S N1S C2S 121.2(5) . 32_455 ?
C2S N1S C2S 117.0(10) . 32_455 ?
N1S C1S O1S 110.3(8) . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.089

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-DMF-200K
_database_code_depnum_ccdc_archive 'CCDC 1426634'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N6 O12 Zn2'
_chemical_formula_weight         863.52

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.9756(5)
_cell_length_b                   14.9756(5)
_cell_length_c                   19.2026(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4306.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4451
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      31.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.175
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23227
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3298
_reflns_number_gt                2022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+4.2825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3298
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.2500 0.33481(3) 0.01496(15) Uani 1 4 d S T P . .
Zn2 Zn 0.2500 0.2500 0.18158(3) 0.01497(15) Uani 1 4 d S T P . .
O1 O 0.13309(13) 0.18466(14) 0.31601(10) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.12249(12) 0.20994(14) 0.20157(10) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.2500 0.2500 0.4415(2) 0.0157(7) Uani 1 4 d S T P . .
N2 N 0.2500 0.2500 0.0752(2) 0.0165(8) Uani 1 4 d S T P . .
C1 C 0.09727(17) 0.17448(17) 0.25739(14) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.01896(17) 0.11238(18) 0.25395(14) 0.0223(5) Uani 1 1 d . . . . .
C3 C -0.0182(2) 0.0777(2) 0.31446(14) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.0015 0.0984 0.3586 0.035 Uiso 1 1 calc R U . . .
C4 C -0.01297(19) 0.0840(2) 0.18955(14) 0.0290(6) Uani 1 1 d . . . . .
H4 H 0.0098 0.1100 0.1481 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1964(14) 0.1759(12) 0.4684(5) 0.048(4) Uani 0.375 1 d . . P . .
H5A H 0.2205 0.1188 0.4505 0.058 Uiso 0.375 1 calc R U P . .
H5B H 0.1342 0.1820 0.4518 0.058 Uiso 0.375 1 calc R U P . .
C6 C 0.1613(6) 0.233(2) 0.4689(4) 0.058(5) Uani 0.375 1 d . . P . .
H6A H 0.1403 0.1742 0.4528 0.070 Uiso 0.375 1 calc R U P . .
H6B H 0.1196 0.2791 0.4509 0.070 Uiso 0.375 1 calc R U P . .
C7 C 0.1746(12) 0.1974(14) 0.0470(4) 0.046(4) Uani 0.375 1 d . . P . .
H7A H 0.1175 0.2234 0.0633 0.056 Uiso 0.375 1 calc R U P . .
H7B H 0.1782 0.1353 0.0646 0.056 Uiso 0.375 1 calc R U P . .
C8 C 0.1613(7) 0.264(2) 0.0486(5) 0.059(5) Uani 0.375 1 d . . P . .
H8A H 0.1376 0.3214 0.0668 0.071 Uiso 0.375 1 calc R U P . .
H8B H 0.1216 0.2156 0.0649 0.071 Uiso 0.375 1 calc R U P . .
O1S O 0.0121(5) -0.1325(6) 0.4903(3) 0.215(4) Uani 1 1 d . . . . .
N1S N 0.1141(4) -0.1147(4) 0.4055(4) 0.1071(18) Uani 1 1 d . . . . .
C1S C 0.0763(6) -0.0895(7) 0.4620(5) 0.148(3) Uani 1 1 d . . . . .
H1S H 0.0969 -0.0364 0.4838 0.178 Uiso 1 1 calc R U . . .
C2S C 0.0733(7) -0.1850(7) 0.3679(8) 0.269(8) Uani 1 1 d . . . . .
H2S1 H 0.1085 -0.1979 0.3260 0.404 Uiso 1 1 calc R U . . .
H2S2 H 0.0704 -0.2385 0.3972 0.404 Uiso 1 1 calc R U . . .
H2S3 H 0.0128 -0.1672 0.3543 0.404 Uiso 1 1 calc R U . . .
C3S C 0.1822(5) -0.0649(5) 0.3717(5) 0.166(4) Uani 1 1 d . . . . .
H3S1 H 0.2014 -0.0966 0.3296 0.250 Uiso 1 1 calc R U . . .
H3S2 H 0.1590 -0.0060 0.3589 0.250 Uiso 1 1 calc R U . . .
H3S3 H 0.2332 -0.0579 0.4032 0.250 Uiso 1 1 calc R U . . .


_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 O1 2.0379(19) . ?
Zn1 O1 2.0380(19) 2 ?
Zn1 O1 2.0380(19) 3 ?
Zn1 O1 2.0380(19) 4 ?
Zn1 N1 2.048(4) . ?
Zn1 Zn2 2.9424(7) . ?
Zn2 O2 2.0380(19) 2 ?
Zn2 O2 2.0380(18) 4 ?
Zn2 O2 2.0380(18) 3 ?
Zn2 O2 2.0380(18) . ?
Zn2 N2 2.043(4) . ?
O1 C1 1.256(3) . ?
O2 C1 1.254(3) . ?
N1 C6 1.450(9) 2 ?
N1 C6 1.450(9) 4 ?
N1 C6 1.450(9) . ?
N1 C6 1.450(9) 3 ?
N1 C5 1.463(10) . ?
N1 C5 1.463(10) 3 ?
N1 C5 1.463(10) 4 ?
N1 C5 1.463(10) 2 ?
N2 C8 1.439(9) 2 ?
N2 C8 1.439(9) 3 ?
N2 C8 1.439(9) . ?
N2 C8 1.439(9) 4 ?
N2 C7 1.480(10) . ?
N2 C7 1.480(10) 3 ?
N2 C7 1.480(10) 4 ?
N2 C7 1.480(10) 2 ?
C1 C2 1.498(4) . ?
C2 C3 1.389(4) . ?
C2 C4 1.392(4) . ?
C3 C4 1.384(4) 8 ?
C4 C3 1.384(4) 8 ?
C5 C7 1.509(12) 16_556 ?
C6 C8 1.532(12) 13_566 ?
C7 C5 1.509(12) 16 ?
C8 C6 1.532(12) 13_565 ?
O1S C1S 1.278(9) . ?
N1S C1S 1.280(9) . ?
N1S C2S 1.416(10) . ?
N1S C3S 1.421(8) . ?

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 Zn1 O1 159.59(11) . 2 ?
O1 Zn1 O1 88.20(2) . 3 ?
O1 Zn1 O1 88.20(2) 2 3 ?
O1 Zn1 O1 88.20(2) . 4 ?
O1 Zn1 O1 88.20(2) 2 4 ?
O1 Zn1 O1 159.59(11) 3 4 ?
O1 Zn1 N1 100.20(6) . . ?
O1 Zn1 N1 100.20(6) 2 . ?
O1 Zn1 N1 100.20(6) 3 . ?
O1 Zn1 N1 100.20(6) 4 . ?
O1 Zn1 Zn2 79.80(6) . . ?
O1 Zn1 Zn2 79.80(6) 2 . ?
O1 Zn1 Zn2 79.80(6) 3 . ?
O1 Zn1 Zn2 79.80(6) 4 . ?
N1 Zn1 Zn2 180.0 . . ?
O2 Zn2 O2 87.97(2) 2 4 ?
O2 Zn2 O2 87.97(2) 2 3 ?
O2 Zn2 O2 158.29(11) 4 3 ?
O2 Zn2 O2 158.29(11) 2 . ?
O2 Zn2 O2 87.97(2) 4 . ?
O2 Zn2 O2 87.97(2) 3 . ?
O2 Zn2 N2 100.86(6) 2 . ?
O2 Zn2 N2 100.86(6) 4 . ?
O2 Zn2 N2 100.86(6) 3 . ?
O2 Zn2 N2 100.85(6) . . ?
O2 Zn2 Zn1 79.14(6) 2 . ?
O2 Zn2 Zn1 79.14(6) 4 . ?
O2 Zn2 Zn1 79.14(6) 3 . ?
O2 Zn2 Zn1 79.15(6) . . ?
N2 Zn2 Zn1 180.0 . . ?
C1 O1 Zn1 125.72(18) . . ?
C1 O2 Zn2 124.59(17) . . ?
C6 N1 C6 82.4(2) 2 4 ?
C6 N1 C6 137.4(7) 2 . ?
C6 N1 C6 82.4(3) 4 . ?
C6 N1 C6 82.4(2) 2 3 ?
C6 N1 C6 137.4(7) 4 3 ?
C6 N1 C6 82.4(2) . 3 ?
C6 N1 C5 120.3(5) 2 . ?
C6 N1 C5 118.1(6) 4 . ?
C6 N1 C5 40.5(6) . . ?
C6 N1 C5 43.3(6) 3 . ?
C6 N1 C5 43.3(6) 2 3 ?
C6 N1 C5 120.3(5) 4 3 ?
C6 N1 C5 118.1(6) . 3 ?
C6 N1 C5 40.5(6) 3 3 ?
C5 N1 C5 82.8(3) . 3 ?
C6 N1 C5 118.1(6) 2 4 ?
C6 N1 C5 40.5(6) 4 4 ?
C6 N1 C5 43.3(6) . 4 ?
C6 N1 C5 120.3(5) 3 4 ?
C5 N1 C5 82.8(3) . 4 ?
C5 N1 C5 138.6(8) 3 4 ?
C6 N1 C5 40.5(6) 2 2 ?
C6 N1 C5 43.3(6) 4 2 ?
C6 N1 C5 120.3(5) . 2 ?
C6 N1 C5 118.1(6) 3 2 ?
C5 N1 C5 138.6(8) . 2 ?
C5 N1 C5 82.8(3) 3 2 ?
C5 N1 C5 82.8(3) 4 2 ?
C6 N1 Zn1 111.3(4) 2 . ?
C6 N1 Zn1 111.3(4) 4 . ?
C6 N1 Zn1 111.3(4) . . ?
C6 N1 Zn1 111.3(4) 3 . ?
C5 N1 Zn1 110.7(4) . . ?
C5 N1 Zn1 110.7(4) 3 . ?
C5 N1 Zn1 110.7(4) 4 . ?
C5 N1 Zn1 110.7(4) 2 . ?
C8 N2 C8 82.8(3) 2 3 ?
C8 N2 C8 138.5(8) 2 . ?
C8 N2 C8 82.8(3) 3 . ?
C8 N2 C8 82.8(3) 2 4 ?
C8 N2 C8 138.5(8) 3 4 ?
C8 N2 C8 82.8(3) . 4 ?
C8 N2 C7 119.8(5) 2 . ?
C8 N2 C7 42.8(6) 3 . ?
C8 N2 C7 40.9(6) . . ?
C8 N2 C7 118.4(6) 4 . ?
C8 N2 C7 42.8(6) 2 3 ?
C8 N2 C7 40.9(6) 3 3 ?
C8 N2 C7 118.4(6) . 3 ?
C8 N2 C7 119.8(5) 4 3 ?
C7 N2 C7 82.3(2) . 3 ?
C8 N2 C7 118.4(6) 2 4 ?
C8 N2 C7 119.8(5) 3 4 ?
C8 N2 C7 42.8(6) . 4 ?
C8 N2 C7 40.9(6) 4 4 ?
C7 N2 C7 82.3(2) . 4 ?
C7 N2 C7 137.1(7) 3 4 ?
C8 N2 C7 40.9(6) 2 2 ?
C8 N2 C7 118.4(6) 3 2 ?
C8 N2 C7 119.8(5) . 2 ?
C8 N2 C7 42.8(6) 4 2 ?
C7 N2 C7 137.1(7) . 2 ?
C7 N2 C7 82.3(2) 3 2 ?
C7 N2 C7 82.3(2) 4 2 ?
C8 N2 Zn2 110.8(4) 2 . ?
C8 N2 Zn2 110.8(4) 3 . ?
C8 N2 Zn2 110.8(4) . . ?
C8 N2 Zn2 110.8(4) 4 . ?
C7 N2 Zn2 111.4(4) . . ?
C7 N2 Zn2 111.4(4) 3 . ?
C7 N2 Zn2 111.4(4) 4 . ?
C7 N2 Zn2 111.4(4) 2 . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 C2 117.4(2) . . ?
O1 C1 C2 116.7(2) . . ?
C3 C2 C4 119.4(2) . . ?
C3 C2 C1 120.6(2) . . ?
C4 C2 C1 119.8(2) . . ?
C4 C3 C2 120.1(3) 8 . ?
C3 C4 C2 120.5(2) 8 . ?
N1 C5 C7 111.0(7) . 16_556 ?
N1 C6 C8 111.1(6) . 13_566 ?
N2 C7 C5 111.1(7) . 16 ?
N2 C8 C6 110.9(6) . 13_565 ?
C1S N1S C2S 117.5(7) . . ?
C1S N1S C3S 123.4(7) . . ?
C2S N1S C3S 117.8(9) . . ?
O1S C1S N1S 123.0(9) . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.094

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-DMF-150K
_database_code_depnum_ccdc_archive 'CCDC 1426635'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N6 O12 Zn2'
_chemical_formula_weight         863.52

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.9367(5)
_cell_length_b                   14.9367(5)
_cell_length_c                   19.1785(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4278.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5205
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      32.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23092
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.524
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3280
_reflns_number_gt                2147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+7.1539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3280
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.2500 0.33713(3) 0.01260(15) Uani 1 4 d S T P . .
Zn2 Zn 0.2500 0.2500 0.18405(3) 0.01274(15) Uani 1 4 d S T P . .
O1 O 0.13351(14) 0.18320(14) 0.31823(10) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.12093(13) 0.21415(14) 0.20425(10) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.2500 0.2500 0.4436(2) 0.0133(7) Uani 1 4 d S T P . .
N2 N 0.2500 0.2500 0.0774(2) 0.0133(8) Uani 1 4 d S T P . .
C1 C 0.09639(17) 0.17571(18) 0.25946(14) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.01788(18) 0.11347(18) 0.25498(14) 0.0193(5) Uani 1 1 d . . . . .
C3 C -0.0202(2) 0.0778(2) 0.31518(15) 0.0249(6) Uani 1 1 d . . . . .
H3 H -0.0010 0.0980 0.3597 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0130(2) 0.0859(2) 0.18990(14) 0.0242(6) Uani 1 1 d . . . . .
H4 H 0.0106 0.1124 0.1488 0.029 Uiso 1 1 calc R U . . .
C5 C 0.196(2) 0.1761(15) 0.4704(6) 0.055(5) Uani 0.375 1 d . . P . .
H5A H 0.2208 0.1186 0.4532 0.066 Uiso 0.375 1 calc R U P . .
H5B H 0.1340 0.1816 0.4530 0.066 Uiso 0.375 1 calc R U P . .
C6 C 0.1618(8) 0.235(3) 0.4711(5) 0.072(7) Uani 0.375 1 d . . P . .
H6A H 0.1402 0.1753 0.4553 0.087 Uiso 0.375 1 calc R U P . .
H6B H 0.1204 0.2806 0.4527 0.087 Uiso 0.375 1 calc R U P . .
C7 C 0.1763(16) 0.1960(17) 0.0499(5) 0.052(5) Uani 0.375 1 d . . P . .
H7A H 0.1188 0.2202 0.0672 0.062 Uiso 0.375 1 calc R U P . .
H7B H 0.1822 0.1338 0.0670 0.062 Uiso 0.375 1 calc R U P . .
C8 C 0.1611(8) 0.262(3) 0.0500(5) 0.067(6) Uani 0.375 1 d . . P . .
H8A H 0.1358 0.3187 0.0684 0.081 Uiso 0.375 1 calc R U P . .
H8B H 0.1224 0.2124 0.0658 0.081 Uiso 0.375 1 calc R U P . .
O1S O 0.0115(4) -0.1296(5) 0.4902(3) 0.165(3) Uani 1 1 d . . . . .
N1S N 0.1130(3) -0.1125(3) 0.4057(3) 0.0829(14) Uani 1 1 d . . . . .
C1S C 0.0741(6) -0.0883(6) 0.4625(4) 0.120(3) Uani 1 1 d . . . . .
H1S H 0.0946 -0.0353 0.4846 0.143 Uiso 1 1 calc R U . . .
C2S C 0.0733(6) -0.1830(7) 0.3646(7) 0.206(6) Uani 1 1 d . . . . .
H2S1 H 0.1102 -0.1940 0.3232 0.309 Uiso 1 1 calc R U . . .
H2S2 H 0.0697 -0.2378 0.3926 0.309 Uiso 1 1 calc R U . . .
H2S3 H 0.0130 -0.1650 0.3502 0.309 Uiso 1 1 calc R U . . .
C3S C 0.1827(5) -0.0624(5) 0.3710(5) 0.123(3) Uani 1 1 d . . . . .
H3S1 H 0.2016 -0.0945 0.3289 0.185 Uiso 1 1 calc R U . . .
H3S2 H 0.1598 -0.0032 0.3581 0.185 Uiso 1 1 calc R U . . .
H3S3 H 0.2339 -0.0556 0.4025 0.185 Uiso 1 1 calc R U . . .


_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 O1 2.038(2) . ?
Zn1 O1 2.038(2) 2 ?
Zn1 O1 2.038(2) 3 ?
Zn1 O1 2.038(2) 4 ?
Zn1 N1 2.042(4) . ?
Zn1 Zn2 2.9359(7) . ?
Zn2 O2 2.0380(19) 2 ?
Zn2 O2 2.0380(19) 4 ?
Zn2 O2 2.0380(19) 3 ?
Zn2 O2 2.0380(19) . ?
Zn2 N2 2.046(4) . ?
O1 C1 1.261(3) . ?
O2 C1 1.259(3) . ?
N1 C6 1.437(11) 2 ?
N1 C6 1.437(11) 4 ?
N1 C6 1.437(11) . ?
N1 C6 1.437(11) 3 ?
N1 C5 1.459(12) 2 ?
N1 C5 1.459(12) . ?
N1 C5 1.459(12) 3 ?
N1 C5 1.459(12) 4 ?
N2 C8 1.439(9) 2 ?
N2 C8 1.439(9) 3 ?
N2 C8 1.439(9) . ?
N2 C8 1.439(9) 4 ?
N2 C7 1.462(12) 2 ?
N2 C7 1.462(12) . ?
N2 C7 1.462(12) 3 ?
N2 C7 1.462(12) 4 ?
C1 C2 1.499(4) . ?
C2 C3 1.393(4) . ?
C2 C4 1.393(4) . ?
C3 C4 1.382(4) 8 ?
C4 C3 1.382(4) 8 ?
C5 C7 1.525(15) 16_556 ?
C6 C8 1.515(14) 13_566 ?
C7 C5 1.525(15) 16 ?
C8 C6 1.515(14) 13_565 ?
O1S C1S 1.240(8) . ?
N1S C1S 1.287(9) . ?
N1S C2S 1.442(9) . ?
N1S C3S 1.443(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
O1 Zn1 O1 159.51(12) . 2 ?
O1 Zn1 O1 88.19(2) . 3 ?
O1 Zn1 O1 88.19(2) 2 3 ?
O1 Zn1 O1 88.19(2) . 4 ?
O1 Zn1 O1 88.19(2) 2 4 ?
O1 Zn1 O1 159.51(12) 3 4 ?
O1 Zn1 N1 100.24(6) . . ?
O1 Zn1 N1 100.24(6) 2 . ?
O1 Zn1 N1 100.24(6) 3 . ?
O1 Zn1 N1 100.24(6) 4 . ?
O1 Zn1 Zn2 79.76(6) . . ?
O1 Zn1 Zn2 79.76(6) 2 . ?
O1 Zn1 Zn2 79.76(6) 3 . ?
O1 Zn1 Zn2 79.76(6) 4 . ?
N1 Zn1 Zn2 180.0 . . ?
O2 Zn2 O2 87.93(2) 2 4 ?
O2 Zn2 O2 87.93(2) 2 3 ?
O2 Zn2 O2 158.08(11) 4 3 ?
O2 Zn2 O2 158.08(11) 2 . ?
O2 Zn2 O2 87.93(2) 4 . ?
O2 Zn2 O2 87.93(2) 3 . ?
O2 Zn2 N2 100.96(6) 2 . ?
O2 Zn2 N2 100.96(6) 4 . ?
O2 Zn2 N2 100.96(6) 3 . ?
O2 Zn2 N2 100.96(6) . . ?
O2 Zn2 Zn1 79.04(6) 2 . ?
O2 Zn2 Zn1 79.04(6) 4 . ?
O2 Zn2 Zn1 79.04(6) 3 . ?
O2 Zn2 Zn1 79.04(6) . . ?
N2 Zn2 Zn1 180.0 . . ?
C1 O1 Zn1 125.29(18) . . ?
C1 O2 Zn2 123.72(18) . . ?
C6 N1 C6 82.3(3) 2 4 ?
C6 N1 C6 137.0(9) 2 . ?
C6 N1 C6 82.3(3) 4 . ?
C6 N1 C6 82.3(3) 2 3 ?
C6 N1 C6 137.0(9) 4 3 ?
C6 N1 C6 82.3(3) . 3 ?
C6 N1 C5 41.0(8) 2 2 ?
C6 N1 C5 42.7(8) 4 2 ?
C6 N1 C5 119.8(7) . 2 ?
C6 N1 C5 118.4(7) 3 2 ?
C6 N1 C5 119.8(7) 2 . ?
C6 N1 C5 118.4(7) 4 . ?
C6 N1 C5 41.0(8) . . ?
C6 N1 C5 42.7(8) 3 . ?
C5 N1 C5 138.8(9) 2 . ?
C6 N1 C5 42.7(8) 2 3 ?
C6 N1 C5 119.8(7) 4 3 ?
C6 N1 C5 118.4(7) . 3 ?
C6 N1 C5 41.0(8) 3 3 ?
C5 N1 C5 82.9(3) 2 3 ?
C5 N1 C5 82.9(3) . 3 ?
C6 N1 C5 118.4(7) 2 4 ?
C6 N1 C5 41.0(8) 4 4 ?
C6 N1 C5 42.7(8) . 4 ?
C6 N1 C5 119.8(7) 3 4 ?
C5 N1 C5 82.9(3) 2 4 ?
C5 N1 C5 82.9(3) . 4 ?
C5 N1 C5 138.8(9) 3 4 ?
C6 N1 Zn1 111.5(4) 2 . ?
C6 N1 Zn1 111.5(4) 4 . ?
C6 N1 Zn1 111.5(4) . . ?
C6 N1 Zn1 111.5(4) 3 . ?
C5 N1 Zn1 110.6(4) 2 . ?
C5 N1 Zn1 110.6(4) . . ?
C5 N1 Zn1 110.6(4) 3 . ?
C5 N1 Zn1 110.6(4) 4 . ?
C8 N2 C8 82.4(3) 2 3 ?
C8 N2 C8 137.3(8) 2 . ?
C8 N2 C8 82.4(3) 3 . ?
C8 N2 C8 82.4(3) 2 4 ?
C8 N2 C8 137.3(8) 3 4 ?
C8 N2 C8 82.4(3) . 4 ?
C8 N2 C7 40.9(7) 2 2 ?
C8 N2 C7 118.2(6) 3 2 ?
C8 N2 C7 119.5(6) . 2 ?
C8 N2 C7 42.6(7) 4 2 ?
C8 N2 C7 119.5(6) 2 . ?
C8 N2 C7 42.6(7) 3 . ?
C8 N2 C7 40.9(7) . . ?
C8 N2 C7 118.2(6) 4 . ?
C7 N2 C7 137.8(8) 2 . ?
C8 N2 C7 42.6(7) 2 3 ?
C8 N2 C7 40.9(7) 3 3 ?
C8 N2 C7 118.2(6) . 3 ?
C8 N2 C7 119.5(6) 4 3 ?
C7 N2 C7 82.5(3) 2 3 ?
C7 N2 C7 82.5(3) . 3 ?
C8 N2 C7 118.2(6) 2 4 ?
C8 N2 C7 119.5(6) 3 4 ?
C8 N2 C7 42.6(7) . 4 ?
C8 N2 C7 40.9(7) 4 4 ?
C7 N2 C7 82.5(3) 2 4 ?
C7 N2 C7 82.5(3) . 4 ?
C7 N2 C7 137.8(8) 3 4 ?
C8 N2 Zn2 111.4(4) 2 . ?
C8 N2 Zn2 111.4(4) 3 . ?
C8 N2 Zn2 111.4(4) . . ?
C8 N2 Zn2 111.4(4) 4 . ?
C7 N2 Zn2 111.1(4) 2 . ?
C7 N2 Zn2 111.1(4) . . ?
C7 N2 Zn2 111.1(4) 3 . ?
C7 N2 Zn2 111.1(4) 4 . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 116.8(2) . . ?
C3 C2 C4 119.6(2) . . ?
C3 C2 C1 120.6(2) . . ?
C4 C2 C1 119.6(3) . . ?
C4 C3 C2 120.0(3) 8 . ?
C3 C4 C2 120.3(3) 8 . ?
N1 C5 C7 110.5(8) . 16_556 ?
N1 C6 C8 111.6(8) . 13_566 ?
N2 C7 C5 111.2(8) . 16 ?
N2 C8 C6 111.2(7) . 13_565 ?
C1S N1S C2S 118.8(7) . . ?
C1S N1S C3S 124.7(6) . . ?
C2S N1S C3S 115.1(7) . . ?
O1S C1S N1S 124.4(8) . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-DMF-100K
_database_code_depnum_ccdc_archive 'CCDC 1426636'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N6 O12 Zn2'
_chemical_formula_weight         863.52

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.8920(4)
_cell_length_b                   14.8920(4)
_cell_length_c                   19.1557(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4248.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8439
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      40.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.191
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22730
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3259
_reflns_number_gt                2438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+15.1201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3259
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.2500 0.33862(3) 0.00900(16) Uani 1 4 d S T P . .
Zn2 Zn 0.2500 0.2500 0.18556(3) 0.01067(17) Uani 1 4 d S T P . .
O1 O 0.13298(15) 0.18302(15) 0.31971(11) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.11980(15) 0.21753(15) 0.20582(11) 0.0164(4) Uani 1 1 d . . . . .
N1 N 0.2500 0.2500 0.4453(2) 0.0102(8) Uani 1 4 d S T P . .
N2 N 0.2500 0.2500 0.0789(2) 0.0111(8) Uani 1 4 d S T P . .
C1 C 0.0954(2) 0.1774(2) 0.26092(15) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.01647(19) 0.1152(2) 0.25550(15) 0.0144(5) Uani 1 1 d . . . . .
C3 C -0.0219(2) 0.0789(2) 0.31551(15) 0.0187(6) Uani 1 1 d . . . . .
H3 H -0.0026 0.0986 0.3602 0.022 Uiso 1 1 calc R U . . .
C4 C -0.0139(2) 0.0882(2) 0.19005(15) 0.0187(6) Uani 1 1 d . . . . .
H4 H 0.0099 0.1153 0.1491 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2003(19) 0.1723(15) 0.4713(5) 0.049(5) Uani 0.375 1 d . . P . .
H5A H 0.2292 0.1164 0.4547 0.059 Uiso 0.375 1 calc R U P . .
H5B H 0.1381 0.1738 0.4531 0.059 Uiso 0.375 1 calc R U P . .
C6 C 0.1640(10) 0.232(3) 0.4734(6) 0.071(8) Uani 0.375 1 d . . P . .
H6A H 0.1446 0.1713 0.4585 0.085 Uiso 0.375 1 calc R U P . .
H6B H 0.1204 0.2758 0.4545 0.085 Uiso 0.375 1 calc R U P . .
C7 C 0.1731(18) 0.198(2) 0.0509(6) 0.052(5) Uani 0.375 1 d . . P . .
H7A H 0.1164 0.2244 0.0688 0.062 Uiso 0.375 1 calc R U P . .
H7B H 0.1770 0.1355 0.0672 0.062 Uiso 0.375 1 calc R U P . .
C8 C 0.1626(12) 0.263(3) 0.0518(6) 0.072(8) Uani 0.375 1 d . . P . .
H8A H 0.1375 0.3199 0.0708 0.087 Uiso 0.375 1 calc R U P . .
H8B H 0.1233 0.2133 0.0667 0.087 Uiso 0.375 1 calc R U P . .
O1S O 0.0110(5) -0.1290(6) 0.4912(4) 0.139(3) Uani 1 1 d . . . . .
N1S N 0.1119(3) -0.1108(3) 0.4059(3) 0.0636(13) Uani 1 1 d . . . . .
C1S C 0.0728(6) -0.0877(6) 0.4631(4) 0.097(3) Uani 1 1 d . . . . .
H1S H 0.0933 -0.0345 0.4854 0.117 Uiso 1 1 calc R U . . .
C2S C 0.0716(7) -0.1804(8) 0.3642(9) 0.199(8) Uani 1 1 d . . . . .
H2S1 H 0.1084 -0.1908 0.3225 0.298 Uiso 1 1 calc R U . . .
H2S2 H 0.0679 -0.2358 0.3915 0.298 Uiso 1 1 calc R U . . .
H2S3 H 0.0111 -0.1618 0.3500 0.298 Uiso 1 1 calc R U . . .
C3S C 0.1810(6) -0.0604(5) 0.3705(5) 0.097(3) Uani 1 1 d . . . . .
H3S1 H 0.1994 -0.0926 0.3282 0.146 Uiso 1 1 calc R U . . .
H3S2 H 0.1577 -0.0011 0.3577 0.146 Uiso 1 1 calc R U . . .
H3S3 H 0.2329 -0.0533 0.4015 0.146 Uiso 1 1 calc R U . . .


_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 O1 2.040(2) . ?
Zn1 O1 2.040(2) 2 ?
Zn1 O1 2.040(2) 3 ?
Zn1 O1 2.040(2) 4 ?
Zn1 N1 2.043(5) . ?
Zn1 Zn2 2.9320(8) . ?
Zn2 O2 2.036(2) . ?
Zn2 O2 2.036(2) 2 ?
Zn2 O2 2.036(2) 4 ?
Zn2 O2 2.036(2) 3 ?
Zn2 N2 2.043(5) . ?
O1 C1 1.260(3) . ?
O2 C1 1.266(4) . ?
N1 C6 1.416(11) 2 ?
N1 C6 1.416(11) 4 ?
N1 C6 1.416(11) . ?
N1 C6 1.416(11) 3 ?
N1 C5 1.461(11) 2 ?
N1 C5 1.461(11) . ?
N1 C5 1.461(11) 3 ?
N1 C5 1.461(11) 4 ?
N2 C8 1.415(13) 2 ?
N2 C8 1.415(13) 3 ?
N2 C8 1.415(13) . ?
N2 C8 1.415(13) 4 ?
N2 C7 1.479(12) . ?
N2 C7 1.479(12) 3 ?
N2 C7 1.479(12) 4 ?
N2 C7 1.479(12) 2 ?
C1 C2 1.500(4) . ?
C2 C4 1.392(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.387(4) 8 ?
C4 C3 1.387(4) 8 ?
C5 C7 1.525(16) 16_556 ?
C6 C8 1.503(16) 13_566 ?
C7 C5 1.525(16) 16 ?
C8 C6 1.503(16) 13_565 ?
O1S C1S 1.231(9) . ?
N1S C1S 1.288(9) . ?
N1S C2S 1.440(10) . ?
N1S C3S 1.443(8) . ?

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 Zn1 O1 159.55(12) . 2 ?
O1 Zn1 O1 88.19(2) . 3 ?
O1 Zn1 O1 88.19(2) 2 3 ?
O1 Zn1 O1 88.19(2) . 4 ?
O1 Zn1 O1 88.19(2) 2 4 ?
O1 Zn1 O1 159.55(12) 3 4 ?
O1 Zn1 N1 100.23(6) . . ?
O1 Zn1 N1 100.23(6) 2 . ?
O1 Zn1 N1 100.23(6) 3 . ?
O1 Zn1 N1 100.23(6) 4 . ?
O1 Zn1 Zn2 79.77(6) . . ?
O1 Zn1 Zn2 79.77(6) 2 . ?
O1 Zn1 Zn2 79.77(6) 3 . ?
O1 Zn1 Zn2 79.77(6) 4 . ?
N1 Zn1 Zn2 180.0 . . ?
O2 Zn2 O2 158.02(12) . 2 ?
O2 Zn2 O2 87.92(2) . 4 ?
O2 Zn2 O2 87.92(2) 2 4 ?
O2 Zn2 O2 87.92(2) . 3 ?
O2 Zn2 O2 87.92(2) 2 3 ?
O2 Zn2 O2 158.02(12) 4 3 ?
O2 Zn2 N2 100.99(6) . . ?
O2 Zn2 N2 100.99(6) 2 . ?
O2 Zn2 N2 100.99(6) 4 . ?
O2 Zn2 N2 100.99(6) 3 . ?
O2 Zn2 Zn1 79.01(6) . . ?
O2 Zn2 Zn1 79.01(6) 2 . ?
O2 Zn2 Zn1 79.01(6) 4 . ?
O2 Zn2 Zn1 79.01(6) 3 . ?
N2 Zn2 Zn1 180.0 . . ?
C1 O1 Zn1 124.8(2) . . ?
C1 O2 Zn2 122.99(19) . . ?
C6 N1 C6 81.6(4) 2 4 ?
C6 N1 C6 135.2(10) 2 . ?
C6 N1 C6 81.6(4) 4 . ?
C6 N1 C6 81.6(4) 2 3 ?
C6 N1 C6 135.2(10) 4 3 ?
C6 N1 C6 81.6(4) . 3 ?
C6 N1 C5 42.3(11) 2 2 ?
C6 N1 C5 41.4(11) 4 2 ?
C6 N1 C5 118.6(9) . 2 ?
C6 N1 C5 119.3(9) 3 2 ?
C6 N1 C5 118.6(9) 2 . ?
C6 N1 C5 119.3(9) 4 . ?
C6 N1 C5 42.4(11) . . ?
C6 N1 C5 41.4(11) 3 . ?
C5 N1 C5 140.1(8) 2 . ?
C6 N1 C5 41.4(11) 2 3 ?
C6 N1 C5 118.6(9) 4 3 ?
C6 N1 C5 119.3(9) . 3 ?
C6 N1 C5 42.4(11) 3 3 ?
C5 N1 C5 83.3(3) 2 3 ?
C5 N1 C5 83.3(3) . 3 ?
C6 N1 C5 119.3(9) 2 4 ?
C6 N1 C5 42.4(11) 4 4 ?
C6 N1 C5 41.4(11) . 4 ?
C6 N1 C5 118.6(9) 3 4 ?
C5 N1 C5 83.3(3) 2 4 ?
C5 N1 C5 83.3(3) . 4 ?
C5 N1 C5 140.1(8) 3 4 ?
C6 N1 Zn1 112.4(5) 2 . ?
C6 N1 Zn1 112.4(5) 4 . ?
C6 N1 Zn1 112.4(5) . . ?
C6 N1 Zn1 112.4(5) 3 . ?
C5 N1 Zn1 110.0(4) 2 . ?
C5 N1 Zn1 110.0(4) . . ?
C5 N1 Zn1 110.0(4) 3 . ?
C5 N1 Zn1 110.0(4) 4 . ?
C8 N2 C8 82.3(3) 2 3 ?
C8 N2 C8 137.0(10) 2 . ?
C8 N2 C8 82.3(3) 3 . ?
C8 N2 C8 82.3(3) 2 4 ?
C8 N2 C8 137.0(10) 3 4 ?
C8 N2 C8 82.3(3) . 4 ?
C8 N2 C7 120.4(9) 2 . ?
C8 N2 C7 44.0(10) 3 . ?
C8 N2 C7 39.5(10) . . ?
C8 N2 C7 116.9(8) 4 . ?
C8 N2 C7 44.0(10) 2 3 ?
C8 N2 C7 39.5(10) 3 3 ?
C8 N2 C7 116.9(8) . 3 ?
C8 N2 C7 120.4(9) 4 3 ?
C7 N2 C7 82.4(3) . 3 ?
C8 N2 C7 116.9(8) 2 4 ?
C8 N2 C7 120.4(9) 3 4 ?
C8 N2 C7 44.0(10) . 4 ?
C8 N2 C7 39.5(10) 4 4 ?
C7 N2 C7 82.4(3) . 4 ?
C7 N2 C7 137.5(9) 3 4 ?
C8 N2 C7 39.5(10) 2 2 ?
C8 N2 C7 116.9(8) 3 2 ?
C8 N2 C7 120.4(9) . 2 ?
C8 N2 C7 44.0(10) 4 2 ?
C7 N2 C7 137.5(9) . 2 ?
C7 N2 C7 82.4(3) 3 2 ?
C7 N2 C7 82.4(3) 4 2 ?
C8 N2 Zn2 111.5(5) 2 . ?
C8 N2 Zn2 111.5(5) 3 . ?
C8 N2 Zn2 111.5(5) . . ?
C8 N2 Zn2 111.5(5) 4 . ?
C7 N2 Zn2 111.3(4) . . ?
C7 N2 Zn2 111.3(4) 3 . ?
C7 N2 Zn2 111.3(4) 4 . ?
C7 N2 Zn2 111.3(4) 2 . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C1 C2 117.3(3) . . ?
C4 C2 C3 119.9(3) . . ?
C4 C2 C1 119.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 120.0(3) 8 . ?
C3 C4 C2 120.1(3) 8 . ?
N1 C5 C7 110.1(8) . 16_556 ?
N1 C6 C8 112.6(9) . 13_566 ?
N2 C7 C5 111.1(8) . 16 ?
N2 C8 C6 111.2(10) . 13_565 ?
C1S N1S C2S 118.4(7) . . ?
C1S N1S C3S 125.7(6) . . ?
C2S N1S C3S 114.2(8) . . ?
O1S C1S N1S 125.2(8) . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.112

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-Benzene-RT
_database_code_depnum_ccdc_archive 'CCDC 1426637'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],3Benzene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N2 O8 Zn2'
_chemical_formula_weight         805.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.346(7)
_cell_length_b                   16.509(4)
_cell_length_c                   9.714(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2300.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1648
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      29.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6783
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measured_fraction_theta_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             2011
_reflns_number_gt                1748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1769P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2011
_refine_ls_number_parameters     71
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.138
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.34765(5) 0.0192(3) Uani 1 4 d S T P . .
O1 O 0.0967(2) 0.08671(16) 0.3861(3) 0.0493(7) Uani 1 1 d . . . . .
N1 N 0.0000 0.0000 0.1338(4) 0.0243(10) Uani 1 4 d S T P . .
C1 C 0.1230(4) 0.1130(2) 0.5000 0.0328(9) Uani 1 2 d S T P . .
C2 C 0.1882(3) 0.1839(2) 0.5000 0.0348(9) Uani 1 2 d S T P . .
C3 C 0.2191(4) 0.2175(3) 0.3787(4) 0.0754(19) Uani 1 1 d . . . . .
H3 H 0.1984 0.1965 0.2954 0.090 Uiso 1 1 calc R U . . .
C4 C 0.0000 0.0814(6) 0.0790(12) 0.092(8) Uani 0.5 2 d S T P . .
H4A H 0.0547 0.1099 0.1120 0.110 Uiso 0.25 1 calc R U P . .
H4B H -0.0547 0.1099 0.1120 0.110 Uiso 0.25 1 calc R U P . .
C5 C 0.0815(8) 0.0418(8) 0.0784(7) 0.122(7) Uani 0.5 1 d . . P . .
H5A H 0.1376 0.0154 0.1114 0.147 Uiso 0.5 1 calc R U P . .
H5B H 0.0821 0.0972 0.1114 0.147 Uiso 0.5 1 calc R U P . .
C1S C 0.4038(6) 0.0000 0.5000 0.173(9) Uiso 1 4 d DS . P . .
H1S H 0.3389 0.0000 0.5000 0.208 Uiso 1 4 calc R U P . .
C2S C 0.4512(8) 0.0727(5) 0.5000 0.170(7) Uiso 1 2 d DS . P . .
H2S H 0.4185 0.1214 0.5000 0.204 Uiso 1 2 calc R U P . .
C3S C 0.0844(14) 0.301(5) 0.1425(9) 0.60(5) Uiso 0.5 1 d D . P . .
H3S H 0.0862 0.2892 0.2362 0.717 Uiso 0.5 1 calc R U P . .
C4S C 0.1651(13) 0.319(2) 0.0733(18) 0.43(3) Uiso 0.5 1 d D . P . .
H4S H 0.2191 0.3319 0.1216 0.520 Uiso 0.5 1 calc R U P . .
C5S C 0.0000 0.299(2) 0.0720(9) 0.377(17) Uiso 1 2 d DS . P . .
H5S H -0.0560 0.2975 0.1202 0.452 Uiso 0.5 1 calc R U P . .


_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 O1 2.028(2) 2 ?
Zn1 O1 2.028(2) 12 ?
Zn1 O1 2.028(2) 11 ?
Zn1 O1 2.028(2) . ?
Zn1 N1 2.077(4) . ?
Zn1 Zn1 2.9599(12) 9_556 ?
O1 C1 1.248(3) . ?
N1 C4 1.445(10) . ?
N1 C4 1.445(10) 2 ?
N1 C5 1.460(9) . ?
N1 C5 1.460(9) 12 ?
N1 C5 1.460(9) 11 ?
N1 C5 1.460(9) 2 ?
C1 O1 1.248(3) 10_556 ?
C1 C2 1.498(5) . ?
C2 C3 1.376(4) 10_556 ?
C2 C3 1.376(4) . ?
C3 C3 1.392(7) 6 ?
C4 C4 1.54(2) 10 ?
C5 C5 1.523(14) 10 ?
C1S C2S 1.380(9) . ?
C1S C2S 1.380(9) 11 ?
C2S C2S 1.40(2) 3_656 ?
C3S C4S 1.374(19) . ?
C3S C5S 1.391(16) . ?
C4S C4S 1.42(4) 10 ?
C5S C5S 1.398(17) 10 ?

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 Zn1 O1 89.8(2) 2 12 ?
O1 Zn1 O1 86.3(2) 2 11 ?
O1 Zn1 O1 158.78(18) 12 11 ?
O1 Zn1 O1 158.78(18) 2 . ?
O1 Zn1 O1 86.3(2) 12 . ?
O1 Zn1 O1 89.8(2) 11 . ?
O1 Zn1 N1 100.61(9) 2 . ?
O1 Zn1 N1 100.61(9) 12 . ?
O1 Zn1 N1 100.61(9) 11 . ?
O1 Zn1 N1 100.61(9) . . ?
O1 Zn1 Zn1 79.39(9) 2 9_556 ?
O1 Zn1 Zn1 79.39(9) 12 9_556 ?
O1 Zn1 Zn1 79.39(9) 11 9_556 ?
O1 Zn1 Zn1 79.39(9) . 9_556 ?
N1 Zn1 Zn1 180.0 . 9_556 ?
C1 O1 Zn1 128.1(3) . . ?
C4 N1 C4 136.8(9) . 2 ?
C4 N1 C5 54.9(6) . . ?
C4 N1 C5 107.6(6) 2 . ?
C4 N1 C5 54.9(6) . 12 ?
C4 N1 C5 107.6(6) 2 12 ?
C5 N1 C5 106.4(12) . 12 ?
C4 N1 C5 107.6(6) . 11 ?
C4 N1 C5 54.9(6) 2 11 ?
C5 N1 C5 56.3(12) . 11 ?
C5 N1 C5 136.7(7) 12 11 ?
C4 N1 C5 107.6(6) . 2 ?
C4 N1 C5 54.9(6) 2 2 ?
C5 N1 C5 136.7(7) . 2 ?
C5 N1 C5 56.4(12) 12 2 ?
C5 N1 C5 106.4(12) 11 2 ?
C4 N1 Zn1 111.6(5) . . ?
C4 N1 Zn1 111.6(5) 2 . ?
C5 N1 Zn1 111.6(4) . . ?
C5 N1 Zn1 111.6(4) 12 . ?
C5 N1 Zn1 111.6(4) 11 . ?
C5 N1 Zn1 111.6(4) 2 . ?
O1 C1 O1 125.0(4) . 10_556 ?
O1 C1 C2 117.47(19) . . ?
O1 C1 C2 117.47(19) 10_556 . ?
C3 C2 C3 117.8(4) 10_556 . ?
C3 C2 C1 121.1(2) 10_556 . ?
C3 C2 C1 121.1(2) . . ?
C2 C3 C3 121.1(2) . 6 ?
N1 C4 C4 111.6(5) . 10 ?
N1 C5 C5 111.6(4) . 10 ?
C2S C1S C2S 120.9(12) . 11 ?
C2S C2S C1S 119.5(6) 3_656 . ?
C4S C3S C5S 119.8(17) . . ?
C4S C4S C3S 119.3(9) 10 . ?
C3S C5S C5S 119.5(6) . 10 ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.229

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-Benzene-250K
_database_code_depnum_ccdc_archive 'CCDC 1426638'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],3Benzene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N2 O8 Zn2'
_chemical_formula_weight         805.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.966(2)
_cell_length_b                   16.692(3)
_cell_length_c                   9.6406(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2247.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      37.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.113
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35697
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         33.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2402
_reflns_number_gt                2292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1013P)²+0.9613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2402
_refine_ls_number_parameters     76
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.34767(3) 0.01482(13) Uani 1 4 d S T P . .
O1 O 0.09982(14) 0.08558(10) 0.38468(18) 0.0458(4) Uani 1 1 d . . . . .
N1 N 0.0000 0.0000 0.1336(3) 0.0184(4) Uani 1 4 d S T P . .
C1 C 0.12460(18) 0.11202(14) 0.5000 0.0281(4) Uani 1 2 d S T P . .
C2 C 0.18964(19) 0.18333(14) 0.5000 0.0298(5) Uani 1 2 d S T P . .
C3 C 0.2197(2) 0.21683(16) 0.3766(2) 0.0543(8) Uani 1 1 d . . . . .
H3 H 0.1992 0.1947 0.2920 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0000 0.0810(4) 0.0792(6) 0.070(3) Uani 0.5 2 d S T P . .
H4A H 0.0568 0.1095 0.1129 0.084 Uiso 0.25 1 calc R U P . .
H4B H -0.0568 0.1095 0.1129 0.084 Uiso 0.25 1 calc R U P . .
C5 C 0.0835(4) 0.0396(5) 0.0803(4) 0.088(3) Uani 0.5 1 d . . P . .
H5A H 0.1411 0.0124 0.1141 0.106 Uiso 0.5 1 calc R U P . .
H5B H 0.0850 0.0950 0.1141 0.106 Uiso 0.5 1 calc R U P . .
C1S C 0.4014(6) 0.0000 0.5000 0.197(12) Uani 1 4 d DS T P . .
H1S H 0.3341 0.0000 0.5000 0.237 Uiso 1 4 calc R U P . .
C2S C 0.4488(7) 0.0725(5) 0.5000 0.169(5) Uani 1 2 d DS T P . .
H2S H 0.4144 0.1209 0.5000 0.203 Uiso 1 2 calc R U P . .
C3S C 0.432(2) 0.1891(18) -0.1423(9) 0.36(3) Uiso 0.5 1 d D . P . .
H3S H 0.4240 0.2028 -0.2362 0.433 Uiso 0.5 1 calc R U P . .
C4S C 0.3604(19) 0.1480(14) -0.0726(17) 0.323(17) Uiso 0.5 1 d D . P . .
H4S H 0.3125 0.1206 -0.1220 0.387 Uiso 0.5 1 calc R U P . .
C5S C 0.516(2) 0.2100(11) -0.0718(8) 0.249(10) Uiso 0.5 1 d D . P . .
H5S H 0.5719 0.2239 -0.1213 0.299 Uiso 0.5 1 calc R U P . .


_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 O1 2.0277(14) 2 ?
Zn1 O1 2.0277(14) 12 ?
Zn1 O1 2.0277(14) 11 ?
Zn1 O1 2.0277(14) . ?
Zn1 N1 2.064(2) . ?
Zn1 Zn1 2.9371(6) 9_556 ?
O1 C1 1.2452(18) . ?
N1 C5 1.436(5) 2 ?
N1 C5 1.436(5) . ?
N1 C5 1.436(5) 12 ?
N1 C5 1.436(5) 11 ?
N1 C4 1.450(6) . ?
N1 C4 1.450(6) 2 ?
C1 O1 1.2452(18) 10_556 ?
C1 C2 1.497(3) . ?
C2 C3 1.380(2) . ?
C2 C3 1.380(2) 10_556 ?
C3 C3 1.393(4) 6 ?
C4 C4 1.527(12) 10 ?
C5 C5 1.548(8) 10 ?
C1S C2S 1.378(9) . ?
C1S C2S 1.378(9) 11 ?
C2S C2S 1.431(18) 3_656 ?
C3S C4S 1.385(18) . ?
C3S C5S 1.405(14) . ?
C4S C4S 1.40(3) 10 ?
C5S C5S 1.384(16) 10 ?

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 Zn1 O1 89.57(12) 2 12 ?
O1 Zn1 O1 86.88(12) 2 11 ?
O1 Zn1 O1 159.73(10) 12 11 ?
O1 Zn1 O1 159.73(10) 2 . ?
O1 Zn1 O1 86.88(12) 12 . ?
O1 Zn1 O1 89.58(12) 11 . ?
O1 Zn1 N1 100.13(5) 2 . ?
O1 Zn1 N1 100.13(5) 12 . ?
O1 Zn1 N1 100.13(5) 11 . ?
O1 Zn1 N1 100.13(5) . . ?
O1 Zn1 Zn1 79.87(5) 2 9_556 ?
O1 Zn1 Zn1 79.87(5) 12 9_556 ?
O1 Zn1 Zn1 79.87(5) 11 9_556 ?
O1 Zn1 Zn1 79.87(5) . 9_556 ?
N1 Zn1 Zn1 180.0 . 9_556 ?
C1 O1 Zn1 126.71(14) . . ?
C5 N1 C5 138.0(4) 2 . ?
C5 N1 C5 54.9(7) 2 12 ?
C5 N1 C5 108.6(6) . 12 ?
C5 N1 C5 108.6(6) 2 11 ?
C5 N1 C5 54.9(7) . 11 ?
C5 N1 C5 138.0(4) 12 11 ?
C5 N1 C4 107.5(3) 2 . ?
C5 N1 C4 56.0(3) . . ?
C5 N1 C4 56.0(3) 12 . ?
C5 N1 C4 107.5(3) 11 . ?
C5 N1 C4 56.0(3) 2 2 ?
C5 N1 C4 107.5(3) . 2 ?
C5 N1 C4 107.5(3) 12 2 ?
C5 N1 C4 56.0(3) 11 2 ?
C4 N1 C4 137.6(5) . 2 ?
C5 N1 Zn1 110.98(19) 2 . ?
C5 N1 Zn1 110.98(19) . . ?
C5 N1 Zn1 110.98(19) 12 . ?
C5 N1 Zn1 110.98(19) 11 . ?
C4 N1 Zn1 111.2(3) . . ?
C4 N1 Zn1 111.2(3) 2 . ?
O1 C1 O1 126.5(2) . 10_556 ?
O1 C1 C2 116.76(11) . . ?
O1 C1 C2 116.76(11) 10_556 . ?
C3 C2 C3 119.1(2) . 10_556 ?
C3 C2 C1 120.45(11) . . ?
C3 C2 C1 120.45(11) 10_556 . ?
C2 C3 C3 120.45(11) . 6 ?
N1 C4 C4 111.2(3) . 10 ?
N1 C5 C5 110.98(19) . 10 ?
C2S C1S C2S 122.7(11) . 11 ?
C1S C2S C2S 118.7(5) . 3_656 ?
C4S C3S C5S 119.6(11) . . ?
C3S C4S C4S 119.0(8) . 10 ?
C5S C5S C3S 118.9(5) 10 . ?

_refine_diff_density_max         1.246
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.156

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-Benzene-200K
_database_code_depnum_ccdc_archive 'CCDC 1426639'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],3Benzene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N2 O8 Zn2'
_chemical_formula_weight         805.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.5779(9)
_cell_length_b                   16.9882(11)
_cell_length_c                   9.6192(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2218.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7870
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      39.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11749
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         33.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2347
_reflns_number_gt                2169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+3.3579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2347
_refine_ls_number_parameters     84
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.161
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.34787(3) 0.01261(14) Uani 1 4 d S T P . .
O1 O 0.60181(17) 0.58433(12) 0.3847(2) 0.0433(5) Uani 1 1 d . . . . .
N1 N 0.5000 0.5000 0.1338(3) 0.0203(6) Uani 1 4 d S T P . .
C1 C 0.6266(2) 0.61112(17) 0.5000 0.0256(5) Uani 1 2 d S T P . .
C2 C 0.6906(2) 0.68297(17) 0.5000 0.0271(6) Uani 1 2 d S T P . .
C3 C 0.7200(2) 0.71693(16) 0.6275(3) 0.0402(6) Uani 1 1 d . . . . .
H3 H 0.6986 0.6946 0.7130 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.4195(4) 0.0799(7) 0.068(4) Uani 0.5 2 d S T P . .
H4A H 0.4410 0.3913 0.1142 0.082 Uiso 0.25 1 calc R U P . .
H4B H 0.5590 0.3913 0.1142 0.082 Uiso 0.25 1 calc R U P . .
C5 C 0.4127(5) 0.4591(5) 0.0799(5) 0.056(2) Uani 0.5 1 d . . P . .
H5A H 0.3525 0.4855 0.1143 0.068 Uiso 0.5 1 calc R U P . .
H5B H 0.4122 0.4041 0.1143 0.068 Uiso 0.5 1 calc R U P . .
C1S C 0.9035(10) 0.5000 0.5000 0.129(6) Uani 1 4 d S T P . .
H1S H 0.8336 0.5000 0.5000 0.155 Uiso 1 4 calc R U P . .
C2S C 0.9531(6) 0.5706(8) 0.5000 0.123(4) Uani 1 2 d S T P . .
H2S H 0.9177 0.6189 0.5000 0.148 Uiso 1 2 calc R U P . .
C3S C 0.0000 0.2966(11) -0.1199(14) 0.31(2) Uani 1 2 d DS T P . .
H3S H -0.0332 0.2856 -0.2046 0.370 Uiso 0.5 1 calc R U P . .
C4S C 0.0958(14) 0.3351(15) -0.124(2) 0.32(3) Uiso 0.5 1 d D . P . .
H4S H 0.1283 0.3445 -0.2095 0.385 Uiso 0.5 1 calc R U P . .
C5S C -0.0417(18) 0.2766(14) 0.0000 0.30(4) Uani 0.5 2 d DS T P . .
H5S H -0.1017 0.2478 0.0000 0.365 Uiso 0.5 2 calc R U P . .
C6S C 0.1380(17) 0.3575(18) 0.0000 0.222(17) Uiso 0.5 2 d DS . P . .
H6S H 0.1963 0.3884 0.0000 0.266 Uiso 0.5 2 calc R U P . .


_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 O1 2.0220(17) . ?
Zn1 O1 2.0220(17) 2_665 ?
Zn1 O1 2.0220(17) 12_655 ?
Zn1 O1 2.0220(17) 11_565 ?
Zn1 N1 2.059(3) . ?
Zn1 Zn1 2.9267(7) 9_666 ?
O1 C1 1.245(2) . ?
N1 C4 1.463(7) 2_665 ?
N1 C4 1.463(7) . ?
N1 C5 1.468(6) . ?
N1 C5 1.468(6) 11_565 ?
N1 C5 1.468(6) 12_655 ?
N1 C5 1.468(6) 2_665 ?
C1 O1 1.245(2) 10_556 ?
C1 C2 1.499(4) . ?
C2 C3 1.413(3) 10_556 ?
C2 C3 1.413(3) . ?
C3 C3 1.389(5) 6_665 ?
C4 C4 1.536(13) 10 ?
C5 C5 1.538(9) 10 ?
C1S C2S 1.375(12) . ?
C1S C2S 1.376(12) 11_565 ?
C2S C2S 1.274(17) 3_756 ?
C3S C5S 1.329(14) . ?
C3S C4S 1.456(16) . ?
C4S C6S 1.374(18) . ?
C5S C3S 1.329(14) 10 ?
C6S C4S 1.374(18) 10 ?

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 Zn1 O1 159.82(12) . 2_665 ?
O1 Zn1 O1 86.26(15) . 12_655 ?
O1 Zn1 O1 90.22(15) 2_665 12_655 ?
O1 Zn1 O1 90.22(15) . 11_565 ?
O1 Zn1 O1 86.26(15) 2_665 11_565 ?
O1 Zn1 O1 159.82(12) 12_655 11_565 ?
O1 Zn1 N1 100.09(6) . . ?
O1 Zn1 N1 100.09(6) 2_665 . ?
O1 Zn1 N1 100.09(6) 12_655 . ?
O1 Zn1 N1 100.09(6) 11_565 . ?
O1 Zn1 Zn1 79.91(6) . 9_666 ?
O1 Zn1 Zn1 79.91(6) 2_665 9_666 ?
O1 Zn1 Zn1 79.91(6) 12_655 9_666 ?
O1 Zn1 Zn1 79.91(6) 11_565 9_666 ?
N1 Zn1 Zn1 180.0 . 9_666 ?
C1 O1 Zn1 126.85(18) . . ?
C4 N1 C4 138.5(6) 2_665 . ?
C4 N1 C5 108.5(4) 2_665 . ?
C4 N1 C5 55.4(3) . . ?
C4 N1 C5 55.4(3) 2_665 11_565 ?
C4 N1 C5 108.5(4) . 11_565 ?
C5 N1 C5 56.5(7) . 11_565 ?
C4 N1 C5 108.5(4) 2_665 12_655 ?
C4 N1 C5 55.4(3) . 12_655 ?
C5 N1 C5 107.6(6) . 12_655 ?
C5 N1 C5 138.7(4) 11_565 12_655 ?
C4 N1 C5 55.4(3) 2_665 2_665 ?
C4 N1 C5 108.5(4) . 2_665 ?
C5 N1 C5 138.7(4) . 2_665 ?
C5 N1 C5 107.6(6) 11_565 2_665 ?
C5 N1 C5 56.5(7) 12_655 2_665 ?
C4 N1 Zn1 110.8(3) 2_665 . ?
C4 N1 Zn1 110.8(3) . . ?
C5 N1 Zn1 110.7(2) . . ?
C5 N1 Zn1 110.7(2) 11_565 . ?
C5 N1 Zn1 110.7(2) 12_655 . ?
C5 N1 Zn1 110.7(2) 2_665 . ?
O1 C1 O1 125.9(3) 10_556 . ?
O1 C1 C2 117.03(14) 10_556 . ?
O1 C1 C2 117.03(14) . . ?
C3 C2 C3 120.5(3) 10_556 . ?
C3 C2 C1 119.74(13) 10_556 . ?
C3 C2 C1 119.74(13) . . ?
C3 C3 C2 119.73(13) 6_665 . ?
N1 C4 C4 110.8(3) . 10 ?
N1 C5 C5 110.7(2) . 10 ?
C2S C1S C2S 121.4(14) . 11_565 ?
C2S C2S C1S 119.3(7) 3_756 . ?
C5S C3S C4S 121.1(13) . . ?
C6S C4S C3S 118.4(16) . . ?
C3S C5S C3S 120.4(15) . 10 ?
C4S C6S C4S 119.9(18) 10 . ?

_refine_diff_density_max         1.448
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.158

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-Benzene-150K
_database_code_depnum_ccdc_archive 'CCDC 1426640'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],3Benzene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N2 O8 Zn2'
_chemical_formula_weight         805.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.5015(8)
_cell_length_b                   17.0533(10)
_cell_length_c                   9.6093(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2212.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8084
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      42.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.130
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11716
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         33.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2346
_reflns_number_gt                2175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²+3.9856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2346
_refine_ls_number_parameters     84
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.130
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.34791(3) 0.01050(15) Uani 1 4 d S T P . .
O1 O 0.60262(18) 0.58380(13) 0.3847(2) 0.0410(5) Uani 1 1 d . . . . .
N1 N 0.5000 0.5000 0.1338(3) 0.0205(7) Uani 1 4 d S T P . .
C1 C 0.6273(2) 0.61072(16) 0.5000 0.0228(5) Uani 1 2 d S T P . .
C2 C 0.6912(2) 0.68294(18) 0.5000 0.0251(6) Uani 1 2 d S T P . .
C3 C 0.7213(2) 0.71705(17) 0.6277(3) 0.0393(7) Uani 1 1 d . . . . .
H3 H 0.7016 0.6940 0.7134 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.4193(4) 0.0801(7) 0.070(5) Uani 0.5 2 d S T P . .
H4A H 0.4406 0.3913 0.1145 0.084 Uiso 0.25 1 calc R U P . .
H4B H 0.5594 0.3913 0.1145 0.084 Uiso 0.25 1 calc R U P . .
C5 C 0.4117(4) 0.4590(4) 0.0802(5) 0.0412(14) Uani 0.5 1 d . . P . .
H5A H 0.3512 0.4853 0.1147 0.049 Uiso 0.5 1 calc R U P . .
H5B H 0.4113 0.4043 0.1147 0.049 Uiso 0.5 1 calc R U P . .
C1S C 0.8988(8) 0.5000 0.5000 0.098(4) Uani 1 4 d S T P . .
H1S H 0.8285 0.5000 0.5000 0.118 Uiso 1 4 calc R U P . .
C2S C 0.9498(6) 0.5697(7) 0.5000 0.100(3) Uani 1 2 d S T P . .
H2S H 0.9147 0.6179 0.5000 0.120 Uiso 1 2 calc R U P . .
C3S C 0.0000 0.2925(9) -0.1203(11) 0.157(7) Uani 1 2 d DS T P . .
H3S H -0.0306 0.2768 -0.2049 0.188 Uiso 0.5 1 calc R U P . .
C4S C 0.0927(13) 0.3358(12) -0.1237(19) 0.217(13) Uiso 0.5 1 d D . P . .
H4S H 0.1247 0.3464 -0.2097 0.260 Uiso 0.5 1 calc R U P . .
C5S C -0.0418(13) 0.2747(10) 0.0000 0.143(11) Uani 0.5 2 d DS T P . .
H5S H -0.1038 0.2484 0.0000 0.171 Uiso 0.5 2 calc R U P . .
C6S C 0.1336(16) 0.3615(16) 0.0000 0.200(16) Uiso 0.5 2 d DS . P . .
H6S H 0.1887 0.3961 0.0000 0.240 Uiso 0.5 2 calc R U P . .


_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 O1 2.0216(18) 2_665 ?
Zn1 O1 2.0216(18) 12_655 ?
Zn1 O1 2.0216(18) 11_565 ?
Zn1 O1 2.0216(18) . ?
Zn1 N1 2.058(3) . ?
Zn1 Zn1 2.9230(7) 9_666 ?
O1 C1 1.245(2) . ?
N1 C4 1.469(7) . ?
N1 C4 1.469(7) 2_665 ?
N1 C5 1.475(6) . ?
N1 C5 1.475(6) 11_565 ?
N1 C5 1.475(6) 12_655 ?
N1 C5 1.475(6) 2_665 ?
C1 O1 1.245(2) 10_556 ?
C1 C2 1.504(4) . ?
C2 C3 1.418(3) . ?
C2 C3 1.418(3) 10_556 ?
C3 C3 1.365(5) 6_665 ?
C4 C4 1.539(13) 10 ?
C5 C5 1.541(9) 10 ?
C1S C2S 1.373(11) 11_565 ?
C1S C2S 1.373(11) . ?
C2S C2S 1.355(16) 3_756 ?
C3S C5S 1.322(11) . ?
C3S C4S 1.454(15) . ?
C4S C6S 1.382(16) . ?
C5S C3S 1.322(11) 10 ?
C6S C4S 1.382(16) 10 ?

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 Zn1 O1 89.97(15) 2_665 12_655 ?
O1 Zn1 O1 86.52(15) 2_665 11_565 ?
O1 Zn1 O1 159.86(12) 12_655 11_565 ?
O1 Zn1 O1 159.86(12) 2_665 . ?
O1 Zn1 O1 86.53(15) 12_655 . ?
O1 Zn1 O1 89.97(15) 11_565 . ?
O1 Zn1 N1 100.07(6) 2_665 . ?
O1 Zn1 N1 100.07(6) 12_655 . ?
O1 Zn1 N1 100.07(6) 11_565 . ?
O1 Zn1 N1 100.07(6) . . ?
O1 Zn1 Zn1 79.93(6) 2_665 9_666 ?
O1 Zn1 Zn1 79.93(6) 12_655 9_666 ?
O1 Zn1 Zn1 79.93(6) 11_565 9_666 ?
O1 Zn1 Zn1 79.93(6) . 9_666 ?
N1 Zn1 Zn1 180.0 . 9_666 ?
C1 O1 Zn1 126.84(18) . . ?
C4 N1 C4 138.9(6) . 2_665 ?
C4 N1 C5 55.5(3) . . ?
C4 N1 C5 108.8(3) 2_665 . ?
C4 N1 C5 108.8(3) . 11_565 ?
C4 N1 C5 55.5(3) 2_665 11_565 ?
C5 N1 C5 56.7(5) . 11_565 ?
C4 N1 C5 55.5(3) . 12_655 ?
C4 N1 C5 108.8(3) 2_665 12_655 ?
C5 N1 C5 107.8(5) . 12_655 ?
C5 N1 C5 139.1(4) 11_565 12_655 ?
C4 N1 C5 108.8(3) . 2_665 ?
C4 N1 C5 55.5(3) 2_665 2_665 ?
C5 N1 C5 139.1(4) . 2_665 ?
C5 N1 C5 107.8(5) 11_565 2_665 ?
C5 N1 C5 56.7(5) 12_655 2_665 ?
C4 N1 Zn1 110.6(3) . . ?
C4 N1 Zn1 110.6(3) 2_665 . ?
C5 N1 Zn1 110.4(2) . . ?
C5 N1 Zn1 110.4(2) 11_565 . ?
C5 N1 Zn1 110.4(2) 12_655 . ?
C5 N1 Zn1 110.4(2) 2_665 . ?
O1 C1 O1 125.8(3) 10_556 . ?
O1 C1 C2 117.10(14) 10_556 . ?
O1 C1 C2 117.09(14) . . ?
C3 C2 C3 119.9(3) . 10_556 ?
C3 C2 C1 120.03(14) . . ?
C3 C2 C1 120.03(14) 10_556 . ?
C3 C3 C2 120.03(14) 6_665 . ?
N1 C4 C4 110.6(3) . 10 ?
N1 C5 C5 110.4(2) . 10 ?
C2S C1S C2S 119.8(11) 11_565 . ?
C2S C2S C1S 120.1(5) 3_756 . ?
C5S C3S C4S 120.2(12) . . ?
C6S C4S C3S 119.1(15) . . ?
C3S C5S C3S 122.0(14) 10 . ?
C4S C6S C4S 118.7(17) . 10 ?

_refine_diff_density_max         2.278
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.165

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DMOF-Benzene-100K
_database_code_depnum_ccdc_archive 'CCDC 1426641'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn2(BDC)2(DABCO)],3Benzene'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N2 O8 Zn2'
_chemical_formula_weight         805.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.4307(9)
_cell_length_b                   17.0964(10)
_cell_length_c                   9.5948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2203.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7800
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      40.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9860
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1891
_reflns_number_gt                1796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+10.4711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1891
_refine_ls_number_parameters     84
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.127
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.34806(5) 0.0087(2) Uani 1 4 d S T P . .
O1 O 0.6029(2) 0.58371(17) 0.3848(3) 0.0420(8) Uani 1 1 d . . . . .
N1 N 0.5000 0.5000 0.1343(5) 0.0184(9) Uani 1 4 d S T P . .
C1 C 0.6277(3) 0.6108(2) 0.5000 0.0211(7) Uani 1 2 d S T P . .
C2 C 0.6915(3) 0.6828(2) 0.5000 0.0240(8) Uani 1 2 d S T P . .
C3 C 0.7215(3) 0.7169(2) 0.6268(4) 0.0424(10) Uani 1 1 d . . . . .
H3 H 0.7021 0.6938 0.7126 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.4194(6) 0.0809(10) 0.069(6) Uani 0.5 2 d S T P . .
H4A H 0.4403 0.3915 0.1155 0.083 Uiso 0.25 1 calc R U P . .
H4B H 0.5597 0.3915 0.1155 0.083 Uiso 0.25 1 calc R U P . .
C5 C 0.4112(5) 0.4583(5) 0.0806(6) 0.0340(16) Uani 0.5 1 d . . P . .
H5A H 0.3501 0.4841 0.1152 0.041 Uiso 0.5 1 calc R U P . .
H5B H 0.4114 0.4037 0.1152 0.041 Uiso 0.5 1 calc R U P . .
C1S C 0.8985(8) 0.5000 0.5000 0.083(4) Uani 1 4 d S T P . .
H1S H 0.8277 0.5000 0.5000 0.100 Uiso 1 4 calc R U P . .
C2S C 0.9491(6) 0.5693(8) 0.5000 0.084(3) Uani 1 2 d S T P . .
H2S H 0.9137 0.6174 0.5000 0.100 Uiso 1 2 calc R U P . .
C3S C 0.0000 0.2925(11) -0.1215(13) 0.148(8) Uani 1 2 d DS T P . .
H3S H -0.0293 0.2755 -0.2063 0.177 Uiso 0.5 1 calc R U P . .
C4S C 0.0919(14) 0.3368(16) -0.123(2) 0.211(16) Uiso 0.5 1 d D . P . .
H4S H 0.1255 0.3461 -0.2090 0.253 Uiso 0.5 1 calc R U P . .
C5S C -0.0434(14) 0.2758(12) 0.0000 0.115(10) Uani 0.5 2 d DS T P . .
H5S H -0.1069 0.2513 0.0000 0.138 Uiso 0.5 2 calc R U P . .
C6S C 0.1303(19) 0.3653(19) 0.0000 0.188(19) Uiso 0.5 2 d DS . P . .
H6S H 0.1817 0.4035 0.0000 0.226 Uiso 0.5 2 calc R U P . .


_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 O1 2.021(2) . ?
Zn1 O1 2.021(2) 2_665 ?
Zn1 O1 2.021(2) 12_655 ?
Zn1 O1 2.021(2) 11_565 ?
Zn1 N1 2.051(5) . ?
Zn1 Zn1 2.9157(10) 9_666 ?
O1 C1 1.243(3) . ?
N1 C4 1.470(10) 2_665 ?
N1 C4 1.470(10) . ?
N1 C5 1.482(7) 2_665 ?
N1 C5 1.482(7) . ?
N1 C5 1.482(7) 11_565 ?
N1 C5 1.482(7) 12_655 ?
C1 O1 1.243(3) 10_556 ?
C1 C2 1.500(5) . ?
C2 C3 1.408(4) . ?
C2 C3 1.408(4) 10_556 ?
C3 C3 1.365(7) 6_665 ?
C4 C4 1.553(18) 10 ?
C5 C5 1.547(11) 10 ?
C1S C2S 1.366(13) . ?
C1S C2S 1.366(13) 11_565 ?
C2S C2S 1.366(17) 3_756 ?
C3S C5S 1.334(12) . ?
C3S C4S 1.448(15) . ?
C4S C6S 1.381(17) . ?
C5S C3S 1.334(12) 10 ?
C6S C4S 1.381(17) 10 ?

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 Zn1 O1 159.88(16) . 2_665 ?
O1 Zn1 O1 86.3(2) . 12_655 ?
O1 Zn1 O1 90.2(2) 2_665 12_655 ?
O1 Zn1 O1 90.2(2) . 11_565 ?
O1 Zn1 O1 86.3(2) 2_665 11_565 ?
O1 Zn1 O1 159.88(16) 12_655 11_565 ?
O1 Zn1 N1 100.06(8) . . ?
O1 Zn1 N1 100.06(8) 2_665 . ?
O1 Zn1 N1 100.06(8) 12_655 . ?
O1 Zn1 N1 100.06(8) 11_565 . ?
O1 Zn1 Zn1 79.94(8) . 9_666 ?
O1 Zn1 Zn1 79.94(8) 2_665 9_666 ?
O1 Zn1 Zn1 79.94(8) 12_655 9_666 ?
O1 Zn1 Zn1 79.94(8) 11_565 9_666 ?
N1 Zn1 Zn1 180.0 . 9_666 ?
C1 O1 Zn1 127.0(2) . . ?
C4 N1 C4 139.2(8) 2_665 . ?
C4 N1 C5 55.1(3) 2_665 2_665 ?
C4 N1 C5 109.3(4) . 2_665 ?
C4 N1 C5 109.3(4) 2_665 . ?
C4 N1 C5 55.1(3) . . ?
C5 N1 C5 139.3(6) 2_665 . ?
C4 N1 C5 55.1(3) 2_665 11_565 ?
C4 N1 C5 109.3(4) . 11_565 ?
C5 N1 C5 107.1(6) 2_665 11_565 ?
C5 N1 C5 57.6(7) . 11_565 ?
C4 N1 C5 109.3(4) 2_665 12_655 ?
C4 N1 C5 55.1(3) . 12_655 ?
C5 N1 C5 57.6(7) 2_665 12_655 ?
C5 N1 C5 107.1(6) . 12_655 ?
C5 N1 C5 139.3(6) 11_565 12_655 ?
C4 N1 Zn1 110.4(4) 2_665 . ?
C4 N1 Zn1 110.4(4) . . ?
C5 N1 Zn1 110.3(3) 2_665 . ?
C5 N1 Zn1 110.3(3) . . ?
C5 N1 Zn1 110.3(3) 11_565 . ?
C5 N1 Zn1 110.3(3) 12_655 . ?
O1 C1 O1 125.4(4) 10_556 . ?
O1 C1 C2 117.30(18) 10_556 . ?
O1 C1 C2 117.30(18) . . ?
C3 C2 C3 119.5(4) . 10_556 ?
C3 C2 C1 120.24(18) . . ?
C3 C2 C1 120.25(18) 10_556 . ?
C3 C3 C2 120.24(18) 6_665 . ?
N1 C4 C4 110.4(4) . 10 ?
N1 C5 C5 110.3(3) . 10 ?
C2S C1S C2S 120.2(11) . 11_565 ?
C1S C2S C2S 119.9(6) . 3_756 ?
C5S C3S C4S 119.7(13) . . ?
C6S C4S C3S 119.5(15) . . ?
C3S C5S C3S 121.8(14) 10 . ?
C4S C6S C4S 118.1(18) . 10 ?

_refine_diff_density_max         2.625
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.176

_shelxl_version_number           2014-3

