#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:53:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178828 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/82/4108270.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_4108270
loop_
_publ_author_name
'Hiroyasu Furukawa'
'Jaheon Kim'
'Nathan W. Ockwig'
'Michael O'Keeffe'
'Omar M. Yaghi'
_publ_contact_author_address
; 
Department of Chemistry and Biochemistry
University of Caligornia-Los Angeles 
Los Angeles, CA 90095 
USA 
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Omar M. Yaghi'
_publ_section_title
;
 Control of Vertex Geometry, Structure Dimensionality, Functionality, and
 Pore Metrics in the Reticular Synthesis of Crystalline Metal-Organic
 Frameworks and Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11650
_journal_page_last               11661
_journal_paper_doi               10.1021/ja803783c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C37 H37 N3 O15 S2 Zn2'
_chemical_formula_sum            'C37 H37 N3 O15 S2 Zn2'
_chemical_formula_weight         958.56
_chemical_name_common            MOF-114
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.241(2)
_cell_length_b                   12.7034(12)
_cell_length_c                   17.6543(16)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.37
_cell_volume                     4016.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11007
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS
Tmin/Tmax ratio 0.663043
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+2.0884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4622
_reflns_number_total             5213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803783c_si_008.cif
_cod_data_source_block           MOF-114
_cod_database_code               4108270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 1.052063(10) 0.479323(14) 0.601906(12) 0.02390(7) Uani 1 1 d .
S1 S 0.66488(2) 0.63056(3) 0.58009(3) 0.02926(10) Uani 1 1 d .
O1 O 0.96021(8) 0.54174(11) 0.58246(10) 0.0400(3) Uani 1 1 d .
O2 O 0.87572(7) 0.56248(11) 0.42694(10) 0.0385(3) Uani 1 1 d .
O3 O 0.59459(7) 0.12830(9) 0.62784(9) 0.0376(3) Uani 1 1 d .
O4 O 0.51391(8) 0.15130(10) 0.47257(9) 0.0393(3) Uani 1 1 d .
O5 O 0.70169(8) 0.66886(10) 0.67451(10) 0.0407(3) Uani 1 1 d .
O6 O 0.60199(7) 0.68648(10) 0.50302(10) 0.0411(3) Uani 1 1 d .
C1 C 0.83790(9) 0.58534(13) 0.52600(12) 0.0292(3) Uani 1 1 d .
C2 C 0.85890(10) 0.58863(15) 0.61725(13) 0.0350(4) Uani 1 1 d .
H2A H 0.9088 0.5795 0.6675 0.042 Uiso 1 1 calc R
C3 C 0.80653(10) 0.60537(15) 0.63444(12) 0.0337(4) Uani 1 1 d .
H3A H 0.8208 0.6084 0.6957 0.040 Uiso 1 1 calc R
C4 C 0.73259(9) 0.61742(12) 0.55871(12) 0.0269(3) Uani 1 1 d .
C5 C 0.71022(10) 0.61548(15) 0.46698(13) 0.0350(4) Uani 1 1 d .
H5A H 0.6602 0.6243 0.4169 0.042 Uiso 1 1 calc R
C6 C 0.76346(10) 0.60019(15) 0.45084(13) 0.0356(4) Uani 1 1 d .
H6A H 0.7494 0.5999 0.3896 0.043 Uiso 1 1 calc R
C7 C 0.89612(10) 0.56220(13) 0.51014(13) 0.0314(3) Uani 1 1 d .
C8 C 0.59045(9) 0.29398(12) 0.56290(12) 0.0286(3) Uani 1 1 d .
C9 C 0.54905(10) 0.36106(14) 0.48749(13) 0.0344(4) Uani 1 1 d .
H9A H 0.5055 0.3370 0.4321 0.041 Uiso 1 1 calc R
C10 C 0.57176(10) 0.46445(14) 0.49330(13) 0.0344(4) Uani 1 1 d .
H10A H 0.5437 0.5097 0.4423 0.041 Uiso 1 1 calc R
C11 C 0.63670(9) 0.49905(12) 0.57615(13) 0.0276(3) Uani 1 1 d .
C12 C 0.67927(10) 0.43299(14) 0.65310(13) 0.0360(4) Uani 1 1 d .
H12A H 0.7227 0.4574 0.7084 0.043 Uiso 1 1 calc R
C13 C 0.65594(10) 0.32976(14) 0.64625(13) 0.0363(4) Uani 1 1 d .
H13A H 0.6839 0.2844 0.6972 0.044 Uiso 1 1 calc R
C14 C 0.56429(10) 0.18178(13) 0.55417(12) 0.0305(3) Uani 1 1 d .
O1S O 1.09500(8) 0.41241(10) 0.72551(8) 0.0359(3) Uani 1 1 d .
N1S N 1.13701(11) 0.27038(13) 0.81907(12) 0.0464(4) Uani 1 1 d .
C1S C 1.12764(11) 0.32689(15) 0.75093(13) 0.0363(4) Uani 1 1 d .
H1SA H 1.1467 0.3011 0.7198 0.044 Uiso 1 1 calc R
C2S C 1.1045(2) 0.3025(2) 0.8665(2) 0.0761(9) Uani 1 1 d .
H2SA H 1.0787 0.3681 0.8407 0.114 Uiso 1 1 calc R
H2SB H 1.1434 0.3110 0.9325 0.114 Uiso 1 1 calc R
H2SC H 1.0700 0.2497 0.8578 0.114 Uiso 1 1 calc R
C3S C 1.1779(2) 0.1712(2) 0.8482(2) 0.0805(9) Uani 1 1 d .
H3SA H 1.1960 0.1583 0.8114 0.121 Uiso 1 1 calc R
H3SB H 1.1454 0.1149 0.8388 0.121 Uiso 1 1 calc R
H3SC H 1.2193 0.1750 0.9135 0.121 Uiso 1 1 calc R
O2S O 0.5000 0.4484(3) 0.2500 0.1360(19) Uani 1 2 d S
N2S N 0.5000 0.6254(3) 0.2500 0.0592(7) Uani 1 2 d S
C4S C 0.4834(4) 0.5250(5) 0.2574(4) 0.0708(17) Uani 0.50 1 d PU
H4SA H 0.4497 0.5215 0.2723 0.085 Uiso 0.50 1 calc PR
C5S C 0.4612(2) 0.6768(5) 0.2772(3) 0.157(2) Uani 1 1 d U
H5SA H 0.4893 0.6744 0.3445 0.236 Uiso 1 1 calc R
H5SB H 0.4138 0.6430 0.2493 0.236 Uiso 1 1 calc R
H5SC H 0.4533 0.7487 0.2569 0.236 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
O1S Zn1 O2 103.21(6) . 5_766
O1S Zn1 O1 97.70(6) . .
O2 Zn1 O1 158.97(6) 5_766 .
O1S Zn1 O3 107.09(5) . 3
O2 Zn1 O3 88.19(5) 5_766 3
O1 Zn1 O3 87.80(6) . 3
O1S Zn1 O4 93.01(5) . 7_656
O2 Zn1 O4 89.96(5) 5_766 7_656
O1 Zn1 O4 86.71(6) . 7_656
O3 Zn1 O4 159.70(5) 3 7_656
O1S Zn1 Zn1 159.53(4) . 5_766
O2 Zn1 Zn1 84.61(4) 5_766 5_766
O1 Zn1 Zn1 74.90(4) . 5_766
O3 Zn1 Zn1 91.88(4) 3 5_766
O4 Zn1 Zn1 67.83(4) 7_656 5_766
O6 S1 O5 119.80(8) . .
O6 S1 C4 108.68(8) . .
O5 S1 C4 107.98(8) . .
O6 S1 C11 107.86(8) . .
O5 S1 C11 108.04(8) . .
C4 S1 C11 103.27(7) . .
C7 O1 Zn1 132.74(12) . .
C7 O2 Zn1 120.28(12) . 5_766
C14 O3 Zn1 112.16(11) . 3_445
C14 O4 Zn1 141.90(12) . 7_656
C2 C1 C6 119.67(15) . .
C2 C1 C7 119.15(15) . .
C6 C1 C7 121.16(16) . .
C3 C2 C1 120.81(16) . .
C3 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
C4 C3 C2 118.60(16) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C3 C4 C5 121.77(15) . .
C3 C4 S1 118.74(13) . .
C5 C4 S1 119.45(13) . .
C4 C5 C6 118.99(16) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C5 C6 C1 120.13(16) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
O1 C7 O2 126.63(15) . .
O1 C7 C1 115.77(15) . .
O2 C7 C1 117.58(16) . .
C9 C8 C13 119.96(15) . .
C9 C8 C14 119.26(15) . .
C13 C8 C14 120.78(15) . .
C8 C9 C10 120.58(16) . .
C8 C9 H9A 119.7 . .
C10 C9 H9A 119.7 . .
C11 C10 C9 118.98(17) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 121.48(15) . .
C10 C11 S1 117.68(13) . .
C12 C11 S1 120.82(13) . .
C11 C12 C13 118.91(16) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C12 C13 C8 120.08(16) . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
O4 C14 O3 126.23(15) . .
O4 C14 C8 115.88(15) . .
O3 C14 C8 117.89(15) . .
C1S O1S Zn1 125.02(12) . .
C1S N1S C2S 120.94(19) . .
C1S N1S C3S 121.7(2) . .
C2S N1S C3S 117.4(2) . .
O1S C1S N1S 123.83(17) . .
O1S C1S H1SA 118.1 . .
N1S C1S H1SA 118.1 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
C4S O2S C4S 50.6(7) 2_655 .
C4S N2S C4S 39.6(6) . 2_655
C4S N2S C5S 138.0(4) . 2_655
C4S N2S C5S 98.6(4) 2_655 2_655
C4S N2S C5S 98.6(4) . .
C4S N2S C5S 138.0(5) 2_655 .
C5S N2S C5S 123.4(6) 2_655 .
O2S C4S N2S 134.9(6) . .
O2S C4S H4SA 112.6 . .
N2S C4S H4SA 112.6 . .
N2S C5S H5SA 109.5 . .
N2S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
N2S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1S 1.9812(12) .
Zn1 O2 2.0227(12) 5_766
Zn1 O1 2.0219(13) .
Zn1 O3 2.0427(12) 3
Zn1 O4 2.0852(12) 7_656
Zn1 Zn1 2.9505(4) 5_766
S1 O6 1.4338(14) .
S1 O5 1.4380(14) .
S1 C4 1.7641(16) .
S1 C11 1.7712(16) .
O1 C7 1.254(2) .
O2 C7 1.254(2) .
O2 Zn1 2.0227(12) 5_766
O3 C14 1.252(2) .
O3 Zn1 2.0427(12) 3_445
O4 C14 1.252(2) .
O4 Zn1 2.0852(12) 7_656
C1 C2 1.387(2) .
C1 C6 1.390(3) .
C1 C7 1.507(2) .
C2 C3 1.383(2) .
C2 H2A 0.9300 .
C3 C4 1.381(2) .
C3 H3A 0.9300 .
C4 C5 1.384(2) .
C5 C6 1.386(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C9 1.376(2) .
C8 C13 1.397(2) .
C8 C14 1.513(2) .
C9 C10 1.389(2) .
C9 H9A 0.9300 .
C10 C11 1.383(3) .
C10 H10A 0.9300 .
C11 C12 1.386(3) .
C12 C13 1.389(2) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
O1S C1S 1.234(2) .
N1S C1S 1.307(2) .
N1S C2S 1.452(3) .
N1S C3S 1.458(3) .
C1S H1SA 0.9300 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
O2S C4S 1.076(6) 2_655
O2S C4S 1.076(6) .
N2S C4S 1.356(6) .
N2S C4S 1.356(6) 2_655
N2S C5S 1.376(4) 2_655
N2S C5S 1.376(4) .
C4S H4SA 0.9300 .
C5S H5SA 0.9600 .
C5S H5SB 0.9600 .
C5S H5SC 0.9600 .
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
O1S Zn1 O1 C7 -150.61(16) .
O2 Zn1 O1 C7 23.3(3) 5_766
O3 Zn1 O1 C7 102.44(17) 3
O4 Zn1 O1 C7 -58.01(16) 7_656
Zn1 Zn1 O1 C7 9.90(15) 5_766
C6 C1 C2 C3 0.7(3) .
C7 C1 C2 C3 -177.34(17) .
C1 C2 C3 C4 0.8(3) .
C2 C3 C4 C5 -1.5(3) .
C2 C3 C4 S1 176.10(14) .
O6 S1 C4 C3 154.74(14) .
O5 S1 C4 C3 23.35(16) .
C11 S1 C4 C3 -90.92(15) .
O6 S1 C4 C5 -27.65(16) .
O5 S1 C4 C5 -159.04(14) .
C11 S1 C4 C5 86.69(15) .
C3 C4 C5 C6 0.5(3) .
S1 C4 C5 C6 -177.01(14) .
C4 C5 C6 C1 1.0(3) .
C2 C1 C6 C5 -1.7(3) .
C7 C1 C6 C5 176.35(17) .
Zn1 O1 C7 O2 -11.6(3) .
Zn1 O1 C7 C1 166.35(11) .
Zn1 O2 C7 O1 3.0(2) 5_766
Zn1 O2 C7 C1 -175.00(11) 5_766
C2 C1 C7 O1 3.6(2) .
C6 C1 C7 O1 -174.40(17) .
C2 C1 C7 O2 -178.19(16) .
C6 C1 C7 O2 3.8(2) .
C13 C8 C9 C10 0.0(3) .
C14 C8 C9 C10 -179.83(16) .
C8 C9 C10 C11 0.0(3) .
C9 C10 C11 C12 -0.1(3) .
C9 C10 C11 S1 178.72(14) .
O6 S1 C11 C10 16.55(16) .
O5 S1 C11 C10 147.39(14) .
C4 S1 C11 C10 -98.39(15) .
O6 S1 C11 C12 -164.63(15) .
O5 S1 C11 C12 -33.79(17) .
C4 S1 C11 C12 80.43(16) .
C10 C11 C12 C13 0.2(3) .
S1 C11 C12 C13 -178.61(14) .
C11 C12 C13 C8 -0.1(3) .
C9 C8 C13 C12 0.1(3) .
C14 C8 C13 C12 179.90(16) .
Zn1 O4 C14 O3 0.7(3) 7_656
Zn1 O4 C14 C8 -179.63(13) 7_656
Zn1 O3 C14 O4 -0.3(2) 3_445
Zn1 O3 C14 C8 -179.94(11) 3_445
C9 C8 C14 O4 13.1(2) .
C13 C8 C14 O4 -166.72(17) .
C9 C8 C14 O3 -167.17(16) .
C13 C8 C14 O3 13.0(2) .
O2 Zn1 O1S C1S -34.83(16) 5_766
O1 Zn1 O1S C1S 142.92(15) .
O3 Zn1 O1S C1S -127.01(15) 3
O4 Zn1 O1S C1S 55.84(16) 7_656
Zn1 Zn1 O1S C1S 75.8(2) 5_766
Zn1 O1S C1S N1S -160.06(16) .
C2S N1S C1S O1S 4.0(3) .
C3S N1S C1S O1S -178.2(2) .
C4S O2S C4S N2S 0.000(3) 2_655
C4S N2S C4S O2S 0.000(3) 2_655
C5S N2S C4S O2S 7.1(11) 2_655
C5S N2S C4S O2S -175.2(8) .
