#------------------------------------------------------------------------------
#$Date: 2016-03-02 07:24:58 +0200 (Wed, 02 Mar 2016) $
#$Revision: 177118 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/86/7038656.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038656
loop_
_publ_author_name
'Kim, Yonghwi'
'Haldar, Ritesh'
'Kim, Hyunuk'
'Koo, Jaehyoung'
'Kim, Kimoon'
_publ_section_title
;
 The guest-dependent thermal response of the flexible MOF
 Zn2(BDC)2(DABCO).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4187
_journal_page_last               4192
_journal_paper_doi               10.1039/c5dt03710g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C40 H38 N2 O8 Zn2'
_chemical_formula_weight         805.46
_chemical_name_common            '[Zn2(BDC)2(DABCO)],3Benzene'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.966(2)
_cell_length_b                   16.692(3)
_cell_length_c                   9.6406(12)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      37.85
_cell_measurement_theta_min      2.44
_cell_volume                     2247.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35697
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.124
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1013P)²+0.9613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2292
_reflns_number_total             2402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03710g2.cif
_cod_data_source_block           DMOF-Benzene-250K
_cod_database_code               7038656
_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. 
;
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2014-3
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'
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
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
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
