#------------------------------------------------------------------------------
#$Date: 2016-03-02 07:24:58 +0200 (Wed, 02 Mar 2016) $
#$Revision: 177118 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/86/7038659.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_7038659
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                   13.4307(9)
_cell_length_b                   17.0964(10)
_cell_length_c                   9.5948(6)
_cell_measurement_reflns_used    7800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.67
_cell_measurement_theta_min      2.38
_cell_volume                     2203.1(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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9860
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_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         2.625
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0623
_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)+(0.1047P)²+10.4711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1796
_reflns_number_total             1891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03710g2.cif
_cod_data_source_block           DMOF-Benzene-100K
_cod_database_code               7038659
_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   0.830
_shelx_estimated_absorpt_t_max   0.857
_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 0.34806(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
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 159.88(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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
