#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508120.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_1508120
loop_
_publ_author_name
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Bridging-ligand-substitution strategy for the preparation of
 metal-organic polyhedra.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              893
_journal_page_last               898
_journal_paper_doi               10.1038/nchem.803
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C32 H26 Cu2 N4 O18'
_chemical_formula_sum            'C32 H26 Cu2 N4 O18'
_chemical_formula_weight         881.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.149(2)
_cell_angle_beta                 103.646(2)
_cell_angle_gamma                94.092(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5901(11)
_cell_length_b                   10.8797(19)
_cell_length_c                   12.487(2)
_cell_measurement_reflns_used    1375
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.43
_cell_volume                     865.4(3)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7851
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2554
_reflns_number_total             3353
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s11.cif
_cod_data_source_block           str10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               1508120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.15798(7) 1.06424(5) -0.02123(4) 0.01590(15) Uani 1 1 d .
O1 O 0.3120(4) 1.0037(3) 0.1166(2) 0.0318(8) Uani 1 1 d .
O2 O 0.0427(4) 0.8985(3) 0.1550(3) 0.0498(10) Uani 1 1 d .
O3 O 0.2007(4) 0.9096(3) -0.0983(3) 0.0362(8) Uani 1 1 d .
O4 O -0.0709(5) 0.8024(3) -0.0648(3) 0.0455(9) Uani 1 1 d .
O5 O 0.9409(4) 0.8761(3) 0.6113(2) 0.0343(8) Uani 1 1 d .
O6 O 0.6714(4) 0.7928(3) 0.6595(2) 0.0300(7) Uani 1 1 d .
O7 O 0.3503(6) 0.4253(3) -0.4382(3) 0.0524(10) Uani 1 1 d .
O8 O 0.0382(5) 0.3468(3) -0.4466(3) 0.0416(8) Uani 1 1 d .
O9 O 0.4154(4) 1.1776(2) -0.0507(2) 0.0200(6) Uani 1 1 d .
N1 N 0.7543(5) 0.8398(3) 0.5921(3) 0.0225(8) Uani 1 1 d .
N2 N 0.1874(6) 0.4237(4) -0.4091(3) 0.0328(9) Uani 1 1 d .
C1 C 0.2301(6) 0.9398(4) 0.1771(3) 0.0179(8) Uani 1 1 d .
C2 C 0.3683(6) 0.9084(4) 0.2850(3) 0.0194(9) Uani 1 1 d .
C3 C 0.5837(6) 0.9433(4) 0.3079(3) 0.0198(9) Uani 1 1 d .
H3A H 0.6423 0.9841 0.2554 0.024 Uiso 1 1 calc R
C4 C 0.7101(6) 0.9176(4) 0.4081(3) 0.0212(9) Uani 1 1 d .
H4A H 0.8569 0.9394 0.4250 0.025 Uiso 1 1 calc R
C5 C 0.6198(6) 0.8602(4) 0.4825(3) 0.0195(9) Uani 1 1 d .
C6 C 0.4086(6) 0.8228(4) 0.4613(3) 0.0212(9) Uani 1 1 d .
H6A H 0.3514 0.7815 0.5140 0.025 Uiso 1 1 calc R
C7 C 0.2820(6) 0.8478(4) 0.3598(3) 0.0198(9) Uani 1 1 d .
H7A H 0.1361 0.8229 0.3423 0.024 Uiso 1 1 calc R
C8 C 0.0791(6) 0.8149(4) -0.1093(3) 0.0217(9) Uani 1 1 d .
C9 C 0.1152(6) 0.7073(4) -0.1813(3) 0.0208(9) Uani 1 1 d .
C10 C 0.2933(6) 0.7117(4) -0.2232(3) 0.0227(9) Uani 1 1 d .
H10A H 0.3968 0.7796 -0.2020 0.027 Uiso 1 1 calc R
C11 C 0.3191(6) 0.6160(4) -0.2962(3) 0.0249(10) Uani 1 1 d .
H11A H 0.4408 0.6165 -0.3245 0.030 Uiso 1 1 calc R
C12 C 0.1636(7) 0.5206(4) -0.3262(3) 0.0260(9) Uani 1 1 d .
C13 C -0.0131(6) 0.5131(4) -0.2855(4) 0.0283(10) Uani 1 1 d .
H13A H -0.1167 0.4453 -0.3075 0.034 Uiso 1 1 calc R
C14 C -0.0345(6) 0.6079(4) -0.2112(3) 0.0272(10) Uani 1 1 d .
H14A H -0.1534 0.6045 -0.1804 0.033 Uiso 1 1 calc R
C15 C 0.3894(8) 1.2961(5) -0.0861(6) 0.0579(12) Uani 1 1 d .
H15A H 0.3353 1.3442 -0.0308 0.069 Uiso 1 1 calc R
H15B H 0.2796 1.2889 -0.1561 0.069 Uiso 1 1 calc R
C16 C 0.5745(8) 1.3683(5) -0.1043(5) 0.0579(12) Uani 1 1 d .
H16A H 0.5330 1.4465 -0.1344 0.087 Uiso 1 1 calc R
H16B H 0.6343 1.3212 -0.1567 0.087 Uiso 1 1 calc R
H16C H 0.6794 1.3852 -0.0340 0.087 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'
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
O2 Cu1 O1 168.31(12) 2_575 .
O2 Cu1 O4 91.11(17) 2_575 2_575
O1 Cu1 O4 89.18(15) . 2_575
O2 Cu1 O3 89.06(15) 2_575 .
O1 Cu1 O3 88.30(14) . .
O4 Cu1 O3 168.29(12) 2_575 .
O2 Cu1 O9 95.30(11) 2_575 .
O1 Cu1 O9 96.36(11) . .
O4 Cu1 O9 93.11(11) 2_575 .
O3 Cu1 O9 98.54(11) . .
O2 Cu1 Cu1 85.09(9) 2_575 2_575
O1 Cu1 Cu1 83.31(8) . 2_575
O4 Cu1 Cu1 83.99(9) 2_575 2_575
O3 Cu1 Cu1 84.36(9) . 2_575
O9 Cu1 Cu1 177.08(8) . 2_575
C1 O1 Cu1 124.3(2) . .
C1 O2 Cu1 122.3(3) . 2_575
C8 O3 Cu1 123.0(3) . .
C8 O4 Cu1 123.7(3) . 2_575
C15 O9 Cu1 121.0(3) . .
O6 N1 O5 123.8(3) . .
O6 N1 C5 118.1(3) . .
O5 N1 C5 117.9(3) . .
O7 N2 O8 123.3(4) . .
O7 N2 C12 118.8(4) . .
O8 N2 C12 117.9(4) . .
O1 C1 O2 124.9(4) . .
O1 C1 C2 117.7(3) . .
O2 C1 C2 117.4(4) . .
C7 C2 C3 121.0(4) . .
C7 C2 C1 120.0(3) . .
C3 C2 C1 118.9(3) . .
C4 C3 C2 119.0(4) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 123.2(3) . .
C4 C5 N1 118.5(3) . .
C6 C5 N1 118.3(4) . .
C5 C6 C7 117.7(4) . .
C5 C6 H6A 121.2 . .
C7 C6 H6A 121.2 . .
C2 C7 C6 120.1(4) . .
C2 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
O3 C8 O4 124.7(4) . .
O3 C8 C9 117.7(3) . .
O4 C8 C9 117.6(4) . .
C14 C9 C10 120.3(4) . .
C14 C9 C8 119.9(3) . .
C10 C9 C8 119.7(4) . .
C9 C10 C11 119.6(4) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C12 C11 C10 118.3(4) . .
C12 C11 H11A 120.9 . .
C10 C11 H11A 120.9 . .
C13 C12 C11 123.5(4) . .
C13 C12 N2 119.0(4) . .
C11 C12 N2 117.5(4) . .
C12 C13 C14 117.6(4) . .
C12 C13 H13A 121.2 . .
C14 C13 H13A 121.2 . .
C9 C14 C13 120.8(4) . .
C9 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
O9 C15 C16 117.7(4) . .
O9 C15 H15A 107.9 . .
C16 C15 H15A 107.9 . .
O9 C15 H15B 107.9 . .
C16 C15 H15B 107.9 . .
H15A C15 H15B 107.2 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.952(3) 2_575
Cu1 O1 1.954(3) .
Cu1 O4 1.956(3) 2_575
Cu1 O3 1.963(3) .
Cu1 O9 2.140(3) .
Cu1 Cu1 2.5995(10) 2_575
O1 C1 1.243(5) .
O2 C1 1.245(5) .
O2 Cu1 1.952(3) 2_575
O3 C8 1.240(5) .
O4 C8 1.246(5) .
O4 Cu1 1.956(3) 2_575
O5 N1 1.228(4) .
O6 N1 1.223(4) .
O7 N2 1.210(5) .
O8 N2 1.228(5) .
O9 C15 1.395(5) .
N1 C5 1.482(5) .
N2 C12 1.480(5) .
C1 C2 1.509(5) .
C2 C7 1.377(5) .
C2 C3 1.400(5) .
C3 C4 1.385(5) .
C3 H3A 0.9500 .
C4 C5 1.371(6) .
C4 H4A 0.9500 .
C5 C6 1.381(5) .
C6 C7 1.396(5) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.504(5) .
C9 C14 1.383(6) .
C9 C10 1.392(5) .
C10 C11 1.392(5) .
C10 H10A 0.9500 .
C11 C12 1.375(6) .
C11 H11A 0.9500 .
C12 C13 1.375(6) .
C13 C14 1.387(6) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.474(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
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
O2 Cu1 O1 C1 -11.2(10) 2_575
O4 Cu1 O1 C1 80.3(3) 2_575
O3 Cu1 O1 C1 -88.3(3) .
O9 Cu1 O1 C1 173.3(3) .
Cu1 Cu1 O1 C1 -3.8(3) 2_575
O2 Cu1 O3 C8 -80.8(3) 2_575
O1 Cu1 O3 C8 87.8(3) .
O4 Cu1 O3 C8 10.2(9) 2_575
O9 Cu1 O3 C8 -176.0(3) .
Cu1 Cu1 O3 C8 4.4(3) 2_575
O2 Cu1 O9 C15 44.2(4) 2_575
O1 Cu1 O9 C15 -136.8(4) .
O4 Cu1 O9 C15 -47.2(4) 2_575
O3 Cu1 O9 C15 134.0(4) .
Cu1 O1 C1 O2 5.2(6) .
Cu1 O1 C1 C2 -175.5(2) .
Cu1 O2 C1 O1 -3.0(6) 2_575
Cu1 O2 C1 C2 177.7(3) 2_575
O1 C1 C2 C7 174.0(4) .
O2 C1 C2 C7 -6.7(6) .
O1 C1 C2 C3 -5.3(5) .
O2 C1 C2 C3 174.0(4) .
C7 C2 C3 C4 -0.9(6) .
C1 C2 C3 C4 178.3(3) .
C2 C3 C4 C5 -0.9(6) .
C3 C4 C5 C6 2.1(6) .
C3 C4 C5 N1 -176.4(3) .
O6 N1 C5 C4 177.3(4) .
O5 N1 C5 C4 0.4(5) .
O6 N1 C5 C6 -1.2(5) .
O5 N1 C5 C6 -178.2(4) .
C4 C5 C6 C7 -1.5(6) .
N1 C5 C6 C7 177.0(3) .
C3 C2 C7 C6 1.6(6) .
C1 C2 C7 C6 -177.7(3) .
C5 C6 C7 C2 -0.4(6) .
Cu1 O3 C8 O4 -7.2(6) .
Cu1 O3 C8 C9 172.9(2) .
Cu1 O4 C8 O3 5.5(6) 2_575
Cu1 O4 C8 C9 -174.6(3) 2_575
O3 C8 C9 C14 -169.2(4) .
O4 C8 C9 C14 10.8(6) .
O3 C8 C9 C10 6.8(5) .
O4 C8 C9 C10 -173.1(4) .
C14 C9 C10 C11 0.6(6) .
C8 C9 C10 C11 -175.4(4) .
C9 C10 C11 C12 1.2(6) .
C10 C11 C12 C13 -1.9(7) .
C10 C11 C12 N2 176.3(4) .
O7 N2 C12 C13 -174.2(4) .
O8 N2 C12 C13 7.2(6) .
O7 N2 C12 C11 7.5(6) .
O8 N2 C12 C11 -171.1(4) .
C11 C12 C13 C14 0.6(7) .
N2 C12 C13 C14 -177.5(4) .
C10 C9 C14 C13 -1.9(6) .
C8 C9 C14 C13 174.1(4) .
C12 C13 C14 C9 1.3(6) .
Cu1 O9 C15 C16 179.9(4) .
