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#$Date: 2016-03-02 07:24:58 +0200 (Wed, 02 Mar 2016) $
#$Revision: 177118 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/86/7038655.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_7038655
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                   14.346(7)
_cell_length_b                   16.509(4)
_cell_length_c                   9.714(3)
_cell_measurement_reflns_used    1648
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      3.24
_cell_volume                     2300.6(14)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.820
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_laue_measured_fraction_full 0.903
_diffrn_reflns_laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6783
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_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         1.326
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1748
_reflns_number_total             2011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03710g2.cif
_cod_data_source_block           DMOF-Benzene-RT
_cod_original_cell_volume        2300.8(14)
_cod_database_code               7038655
_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   0.837
_shelx_estimated_absorpt_t_max   0.863
_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 0.34765(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
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 89.8(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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
