#------------------------------------------------------------------------------
#$Date: 2016-03-02 07:24:58 +0200 (Wed, 02 Mar 2016) $
#$Revision: 177118 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/86/7038657.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_7038657
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                   13.5779(9)
_cell_length_b                   16.9882(11)
_cell_length_c                   9.6192(6)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      39.32
_cell_measurement_theta_min      2.40
_cell_volume                     2218.8(2)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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     0.0424
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11749
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.132
_diffrn_reflns_theta_min         2.117
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_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         1.448
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0508
_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)+(0.0940P)²+3.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2169
_reflns_number_total             2347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03710g2.cif
_cod_data_source_block           DMOF-Benzene-200K
_cod_database_code               7038657
_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   0.832
_shelx_estimated_absorpt_t_max   0.858
_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 0.5000 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
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 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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
