#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:53:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178828 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/82/4108271.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_4108271
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        'Professor 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_absolute_configuration rm
_chemical_formula_moiety         'C41 H45 Cu2 N3 O11'
_chemical_formula_sum            'C41 H45 Cu2 N3 O11'
_chemical_formula_weight         882.91
_chemical_name_common            MOF-115
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.673(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.220(3)
_cell_length_b                   15.123(3)
_cell_length_c                   11.734(2)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.46
_cell_volume                     2258.7(8)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11165
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS
Tmin/Tmax ratio 0.662498
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1120P)²+0.6162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                2259
_reflns_number_total             2850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803783c_si_009.cif
_cod_data_source_block           MOF-115
_cod_database_code               4108271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.55711(4) 0.5000 0.92500(5) 0.0260(2) Uani 1 2 d S
O1 O 0.5478(2) 0.62838(18) 0.9360(3) 0.0516(8) Uani 1 1 d .
O2 O 0.4218(3) 0.5000 0.8039(3) 0.0484(10) Uani 1 2 d S
O3 O 0.3248(3) 0.5000 0.9318(3) 0.0482(10) Uani 1 2 d S
C1 C 0.5000 0.6664(3) 1.0000 0.0389(11) Uani 1 2 d S
C2 C 0.5000 0.7650(4) 1.0000 0.0493(14) Uani 1 2 d S
C3 C 0.5737(5) 0.8126(3) 0.9606(7) 0.096(2) Uani 1 1 d .
C4 C 0.5730(5) 0.9046(3) 0.9624(8) 0.103(3) Uani 1 1 d .
H4A H 0.6240 0.9352 0.9370 0.123 Uiso 1 1 calc R
C5 C 0.5000 0.9514(3) 1.0000 0.0578(17) Uani 1 2 d S
C6 C 0.3362(4) 0.5000 0.8294(4) 0.0354(10) Uani 1 2 d S
C7 C 0.2375(4) 0.5000 0.7299(4) 0.0385(11) Uani 1 2 d S
C8 C 0.1918(5) 0.4233(4) 0.6835(6) 0.101(3) Uani 1 1 d .
C9 C 0.0989(4) 0.4242(3) 0.5932(6) 0.095(2) Uani 1 1 d .
H9A H 0.0694 0.3706 0.5620 0.114 Uiso 1 1 calc R
C10 C 0.0500(4) 0.5000 0.5489(4) 0.0391(11) Uani 1 2 d S
C11 C 0.6772(12) 0.7740(8) 0.934(2) 0.137(8) Uani 0.50 1 d P
H11A H 0.7142 0.8208 0.9075 0.206 Uiso 0.50 1 calc PR
H11B H 0.6582 0.7294 0.8738 0.206 Uiso 0.50 1 calc PR
H11C H 0.7215 0.7484 1.0050 0.206 Uiso 0.50 1 calc PR
C12 C 0.2518(13) 0.3339(9) 0.7201(18) 0.195(14) Uani 0.50 1 d P
H12A H 0.3137 0.3443 0.7837 0.293 Uiso 0.50 1 calc PR
H12B H 0.2716 0.3098 0.6535 0.293 Uiso 0.50 1 calc PR
H12C H 0.2070 0.2928 0.7454 0.293 Uiso 0.50 1 calc PR
O1S O 0.6548(4) 0.5000 0.8068(4) 0.0651(13) Uani 1 2 d S
N1S N 0.7826(9) 0.5000 0.7255(10) 0.307(16) Uani 1 2 d S
C1S C 0.7085(9) 0.5462(9) 0.7862(9) 0.078(3) Uani 0.50 1 d P
H1SA H 0.7100 0.6063 0.8031 0.093 Uiso 0.50 1 calc PR
C2S C 0.8233(16) 0.5749(13) 0.6901(14) 0.354(16) Uani 1 1 d .
H2SA H 0.8740 0.5591 0.6485 0.530 Uiso 1 1 calc R
H2SB H 0.8568 0.6098 0.7582 0.530 Uiso 1 1 calc R
H2SC H 0.7678 0.6086 0.6388 0.530 Uiso 1 1 calc R
O2S O 0.412(3) 0.286(4) 0.563(5) 0.40(4) Uiso 0.25 1 d PD
N2S N 0.5000 0.3874(17) 0.5000 0.157(8) Uiso 0.50 2 d SPD
C3S C 0.497(3) 0.3205(16) 0.590(2) 0.199(11) Uiso 0.50 1 d PD
C4S C 0.5000 0.4850(18) 0.5000 0.269(18) Uiso 0.50 2 d SPD
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'
Cu Cu 0.3201 1.2651 '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 Cu1 O1 168.13(16) 6_565 .
O1 Cu1 O2 89.22(9) 6_565 .
O1 Cu1 O2 89.22(9) . .
O1 Cu1 O3 89.61(9) 6_565 5_667
O1 Cu1 O3 89.61(9) . 5_667
O2 Cu1 O3 168.63(15) . 5_667
O1 Cu1 O1S 95.93(8) 6_565 .
O1 Cu1 O1S 95.93(8) . .
O2 Cu1 O1S 97.05(18) . .
O3 Cu1 O1S 94.32(18) 5_667 .
O1 Cu1 Cu1 84.07(8) 6_565 5_667
O1 Cu1 Cu1 84.07(8) . 5_667
O2 Cu1 Cu1 84.71(12) . 5_667
O3 Cu1 Cu1 83.92(12) 5_667 5_667
O1S Cu1 Cu1 178.23(13) . 5_667
C1 O1 Cu1 123.5(3) . .
C6 O2 Cu1 122.4(3) . .
C6 O3 Cu1 123.2(3) . 5_667
O1 C1 O1 124.9(5) 2_657 .
O1 C1 C2 117.5(2) 2_657 .
O1 C1 C2 117.5(2) . .
C3 C2 C3 117.6(6) 2_657 .
C3 C2 C1 121.2(3) 2_657 .
C3 C2 C1 121.2(3) . .
C2 C3 C4 120.4(5) . .
C2 C3 C11 126.4(6) . .
C4 C3 C11 112.2(6) . .
C5 C4 C3 122.1(5) . .
C5 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
C4 C5 C4 117.5(6) 2_657 .
C4 C5 C5 121.2(3) 2_657 5_677
C4 C5 C5 121.2(3) . 5_677
O2 C6 O3 125.7(4) . .
O2 C6 C7 118.0(4) . .
O3 C6 C7 116.3(4) . .
C8 C7 C8 118.2(5) . 6_565
C8 C7 C6 120.9(3) . .
C8 C7 C6 120.9(3) 6_565 .
C7 C8 C9 120.3(5) . .
C7 C8 C12 119.5(6) . .
C9 C8 C12 119.7(6) . .
C10 C9 C8 122.4(5) . .
C10 C9 H9A 118.8 . .
C8 C9 H9A 118.8 . .
C9 C10 C9 116.3(5) 6_565 .
C9 C10 C10 121.8(3) 6_565 5_566
C9 C10 C10 121.8(3) . 5_566
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 H12A 109.5 . .
C8 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C1S O1S C1S 81.6(14) . 6_565
C1S O1S Cu1 134.6(7) . .
C1S O1S Cu1 134.6(7) 6_565 .
C2S N1S C2S 112.1(14) . 6_565
C2S N1S C1S 151.2(9) . 6_565
C2S N1S C1S 96.7(8) 6_565 6_565
C2S N1S C1S 96.7(8) . .
C2S N1S C1S 151.2(9) 6_565 .
C1S N1S C1S 54.4(10) 6_565 .
O1S C1S N1S 110.8(11) . .
O1S C1S H1SA 124.6 . .
N1S C1S H1SA 124.6 . .
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 . .
C3S N2S C3S 93(3) 2_656 .
C3S N2S C4S 133.3(14) 2_656 .
C3S N2S C4S 133.3(14) . .
C3S N2S C4S 133.3(14) 2_656 5_666
C3S N2S C4S 133.3(14) . 5_666
C4S N2S C4S 0.000(3) . 5_666
O2S C3S N2S 108.3(16) . .
C4S C4S N2S 180.00(2) 5_666 .
C4S C4S N2S 0.000(4) 5_666 5_666
N2S C4S N2S 180.000(3) . 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.952(3) 6_565
Cu1 O1 1.952(3) .
Cu1 O2 1.961(3) .
Cu1 O3 1.961(3) 5_667
Cu1 O1S 2.135(5) .
Cu1 Cu1 2.6104(11) 5_667
O1 C1 1.245(3) .
O2 C6 1.246(6) .
O3 C6 1.251(6) .
O3 Cu1 1.961(3) 5_667
C1 O1 1.245(3) 2_657
C1 C2 1.491(7) .
C2 C3 1.387(6) 2_657
C2 C3 1.387(6) .
C3 C4 1.392(7) .
C3 C11 1.593(14) .
C4 C5 1.363(6) .
C4 H4A 0.9300 .
C5 C4 1.363(6) 2_657
C5 C5 1.471(10) 5_677
C6 C7 1.498(6) .
C7 C8 1.353(6) .
C7 C8 1.353(6) 6_565
C8 C9 1.389(6) .
C8 C12 1.568(14) .
C9 C10 1.349(5) .
C9 H9A 0.9300 .
C10 C9 1.349(5) 6_565
C10 C10 1.498(9) 5_566
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
O1S C1S 1.069(11) .
O1S C1S 1.069(11) 6_565
N1S C2S 1.366(18) .
N1S C2S 1.366(18) 6_565
N1S C1S 1.527(14) 6_565
N1S C1S 1.527(14) .
C1S H1SA 0.9300 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
O2S C3S 1.197(7) .
N2S C3S 1.474(7) 2_656
N2S C3S 1.474(7) .
N2S C4S 1.476(7) .
N2S C4S 1.93(5) 5_666
C4S C4S 0.45(5) 5_666
C4S N2S 1.93(5) 5_666
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
_geom_torsion_site_symmetry_4
O1 Cu1 O1 C1 2.9(11) 6_565 .
O2 Cu1 O1 C1 85.4(2) . .
O3 Cu1 O1 C1 -83.3(3) 5_667 .
O1S Cu1 O1 C1 -177.6(2) . .
Cu1 Cu1 O1 C1 0.6(2) 5_667 .
O1 Cu1 O2 C6 84.12(8) 6_565 .
O1 Cu1 O2 C6 -84.12(8) . .
O3 Cu1 O2 C6 0.000(3) 5_667 .
O1S Cu1 O2 C6 180.000(1) . .
Cu1 Cu1 O2 C6 0.000(1) 5_667 .
Cu1 O1 C1 O1 -0.34(12) . 2_657
Cu1 O1 C1 C2 179.66(12) . .
O1 C1 C2 C3 -18.9(5) 2_657 2_657
O1 C1 C2 C3 161.1(5) . 2_657
O1 C1 C2 C3 161.1(5) 2_657 .
O1 C1 C2 C3 -18.9(5) . .
C3 C2 C3 C4 0.6(6) 2_657 .
C1 C2 C3 C4 -179.4(6) . .
C3 C2 C3 C11 168.0(14) 2_657 .
C1 C2 C3 C11 -12.0(14) . .
C2 C3 C4 C5 -1.3(13) . .
C11 C3 C4 C5 -170.3(11) . .
C3 C4 C5 C4 0.6(6) . 2_657
C3 C4 C5 C5 -179.4(6) . 5_677
Cu1 O2 C6 O3 0.000(2) . .
Cu1 O2 C6 C7 180.000(1) . .
Cu1 O3 C6 O2 0.000(2) 5_667 .
Cu1 O3 C6 C7 180.000(1) 5_667 .
O2 C6 C7 C8 89.8(6) . .
O3 C6 C7 C8 -90.2(6) . .
O2 C6 C7 C8 -89.8(6) . 6_565
O3 C6 C7 C8 90.2(6) . 6_565
C8 C7 C8 C9 -1.9(14) 6_565 .
C6 C7 C8 C9 178.4(7) . .
C8 C7 C8 C12 169.9(11) 6_565 .
C6 C7 C8 C12 -9.8(15) . .
C7 C8 C9 C10 -0.7(13) . .
C12 C8 C9 C10 -172.5(13) . .
C8 C9 C10 C9 3.2(14) . 6_565
C8 C9 C10 C10 179.7(8) . 5_566
O1 Cu1 O1S C1S -156.5(10) 6_565 .
O1 Cu1 O1S C1S 23.6(10) . .
O2 Cu1 O1S C1S 113.5(10) . .
O3 Cu1 O1S C1S -66.5(10) 5_667 .
Cu1 Cu1 O1S C1S -66.5(10) 5_667 .
O1 Cu1 O1S C1S -23.6(10) 6_565 6_565
O1 Cu1 O1S C1S 156.5(10) . 6_565
O2 Cu1 O1S C1S -113.5(10) . 6_565
O3 Cu1 O1S C1S 66.5(10) 5_667 6_565
Cu1 Cu1 O1S C1S 66.5(10) 5_667 6_565
C1S O1S C1S N1S 13.0(13) 6_565 .
Cu1 O1S C1S N1S 161.2(6) . .
C2S N1S C1S O1S 168.3(13) . .
C2S N1S C1S O1S -10(3) 6_565 .
C1S N1S C1S O1S -11.1(11) 6_565 .
C3S N2S C3S O2S -71(5) 2_656 .
C4S N2S C3S O2S 109(5) . .
C4S N2S C3S O2S 109(5) 5_666 .
C3S N2S C4S C4S -72(100) 2_656 5_666
C3S N2S C4S C4S 108(100) . 5_666
C3S N2S C4S N2S -72(100) 2_656 5_666
C3S N2S C4S N2S 108(100) . 5_666
C4S N2S C4S N2S 0(10) 5_666 5_666
