#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180277 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/63/7116332.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_7116332
loop_
_publ_author_name
'Ulrich Stoeck'
'Irena Senkovska'
'Volodymyr Bon'
'Simon Krause'
'Stefan Kaskel'
_publ_section_title
;
 Assembly of metal-organic polyhedra into highly porous frameworks for
 ethene delivery
;
_journal_name_full               Chem.Commun.
_journal_page_first              1046
_journal_paper_doi               10.1039/C4cc07920E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C54 H28 Cu3 N2 O15'
_chemical_formula_weight         1135.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-20 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   33.970(4)
_cell_length_b                   33.970(4)
_cell_length_c                   33.970(4)
_cell_measurement_reflns_used    635
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      3.12
_cell_volume                     39200(8)
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13443
_diffrn_reflns_theta_full        33.05
_diffrn_reflns_theta_max         33.05
_diffrn_reflns_theta_min         3.17
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scala
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             3438
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1228P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                6168
_reflns_number_total             7208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07920e2.cif
_cod_data_source_block           pm3m-sr
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7116332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.295019(8) 0.5000 0.5000 0.05405(13) Uani 1 8 d S . .
Cu2 Cu 0.217818(9) 0.5000 0.5000 0.06815(15) Uani 1 8 d S . .
Cu3 Cu 0.0000 0.0000 0.46110(3) 0.1424(3) Uani 1 8 d S . .
O1 O 0.28931(3) 0.44260(3) 0.5000 0.0766(3) Uani 1 2 d S . .
O2 O 0.22335(3) 0.44266(4) 0.5000 0.0930(4) Uani 1 2 d S . .
O3 O 0.15387(7) 0.5000 0.5000 0.1428(14) Uani 1 8 d S . .
O4 O 0.04065(3) 0.04065(3) 0.46645(9) 0.1648(11) Uani 1 2 d S . .
O5 O 0.0000 0.0000 0.3951(2) 0.213(3) Uani 1 8 d S . .
O6 O 0.35893(6) 0.5000 0.5000 0.1021(8) Uani 1 8 d S . .
N1 N 0.26052(4) 0.26052(4) 0.5000 0.1525(16) Uani 1 4 d P A .
C1 C 0.25621(4) 0.42561(5) 0.5000 0.0801(4) Uani 1 2 d S . .
C2 C 0.25619(5) 0.38192(5) 0.5000 0.0909(6) Uani 1 2 d S . .
C3 C 0.29117(5) 0.36101(5) 0.5000 0.0876(5) Uani 1 2 d S . .
H3A H 0.3151 0.3743 0.5000 0.105 Uiso 1 2 calc SR . .
C4 C 0.29047(5) 0.32046(5) 0.5000 0.1012(7) Uani 1 2 d S . .
C5 C 0.25361(6) 0.30071(6) 0.5000 0.1305(11) Uani 1 2 d S . .
C6 C 0.23042(6) 0.23042(6) 0.5000 0.164(2) Uani 1 4 d S . .
C7 C 0.22935(11) 0.20368(11) 0.47038(16) 0.166(2) Uani 0.50 1 d P A -1
H7A H 0.2477 0.2050 0.4501 0.199 Uiso 0.50 1 calc PR A -1
C8 C 0.20066(11) 0.17412(11) 0.47023(15) 0.176(2) Uani 0.50 1 d P A -1
H8A H 0.2003 0.1554 0.4502 0.211 Uiso 0.50 1 calc PR A -1
C9 C 0.17273(6) 0.17273(6) 0.5000 0.172(2) Uani 1 4 d S . .
C10 C 0.14164(6) 0.14164(6) 0.5000 0.172(2) Uani 1 4 d S . .
C11 C 0.12709(5) 0.12709(5) 0.46539(12) 0.1805(16) Uani 1 2 d S . .
H11A H 0.1368 0.1368 0.4417 0.217 Uiso 1 2 calc PR A .
C12 C 0.09793(5) 0.09793(5) 0.46456(14) 0.1828(18) Uani 1 2 d P A .
H12A H 0.0884 0.0884 0.4408 0.219 Uiso 1 2 calc SR . .
C13 C 0.08375(6) 0.08375(6) 0.5000 0.170(2) Uani 1 4 d S . .
C14 C 0.05216(7) 0.05216(7) 0.5000 0.161(3) Uani 1 4 d S . .
C15 C 0.21861(6) 0.32121(7) 0.5000 0.1478(13) Uani 1 2 d S . .
H15A H 0.1946 0.3080 0.5000 0.177 Uiso 1 2 calc SR . .
C16 C 0.22005(5) 0.36141(7) 0.5000 0.1241(9) Uani 1 2 d S . .
H16A H 0.1966 0.3756 0.5000 0.149 Uiso 1 2 calc SR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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'
Cu Cu 0.1640 1.8640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 '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 89.440(6) . 12_565
O1 Cu1 O1 89.440(6) . 34_566
O1 Cu1 O1 168.65(6) 12_565 34_566
O1 Cu1 O1 168.65(6) . 5_566
O1 Cu1 O1 89.440(6) 12_565 5_566
O1 Cu1 O1 89.440(6) 34_566 5_566
O1 Cu1 O6 95.68(3) . .
O1 Cu1 O6 95.67(3) 12_565 .
O1 Cu1 O6 95.67(3) 34_566 .
O1 Cu1 O6 95.67(3) 5_566 .
O2 Cu2 O2 89.472(6) 34_566 5_566
O2 Cu2 O2 168.98(6) 34_566 12_565
O2 Cu2 O2 89.472(6) 5_566 12_565
O2 Cu2 O2 89.472(6) 34_566 .
O2 Cu2 O2 168.98(6) 5_566 .
O2 Cu2 O2 89.472(6) 12_565 .
O2 Cu2 O3 95.51(3) 34_566 .
O2 Cu2 O3 95.51(3) 5_566 .
O2 Cu2 O3 95.51(3) 12_565 .
O2 Cu2 O3 95.51(3) . .
O4 Cu3 O4 169.38(19) . 3
O4 Cu3 O4 89.510(18) . 2
O4 Cu3 O4 89.510(18) 3 2
O4 Cu3 O4 89.510(18) . 4
O4 Cu3 O4 89.510(18) 3 4
O4 Cu3 O4 169.38(19) 2 4
O4 Cu3 O5 95.31(10) . .
O4 Cu3 O5 95.31(10) 3 .
O4 Cu3 O5 95.31(10) 2 .
O4 Cu3 O5 95.31(10) 4 .
C1 O1 Cu1 122.85(11) . .
C1 O2 Cu2 122.94(11) . .
C14 O4 Cu3 121.2(2) . .
C5 N1 C5 109.5(2) . 6_556
C5 N1 C6 125.25(10) . .
C5 N1 C6 125.25(10) 6_556 .
O2 C1 O1 125.40(16) . .
O2 C1 C2 117.40(13) . .
O1 C1 C2 117.21(14) . .
C3 C2 C16 119.54(17) . .
C3 C2 C1 120.84(13) . .
C16 C2 C1 119.61(16) . .
C4 C3 C2 119.89(14) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 119.17(18) . .
C3 C4 C4 134.01(9) . 6_556
C5 C4 C4 106.83(13) . 6_556
C15 C5 N1 130.11(17) . .
C15 C5 C4 121.5(2) . .
N1 C5 C4 108.43(19) . .
C7 C6 C7 54.1(4) . 32
C7 C6 C7 121.0(4) . 6_556
C7 C6 C7 95.8(4) 32 6_556
C7 C6 C7 95.8(4) . 27_556
C7 C6 C7 121.0(4) 32 27_556
C7 C6 C7 54.1(4) 6_556 27_556
C7 C6 N1 119.50(19) . .
C7 C6 N1 119.50(19) 32 .
C7 C6 N1 119.50(19) 6_556 .
C7 C6 N1 119.50(19) 27_556 .
C6 C7 C8 120.1(4) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 119.9(4) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C8 54.7(4) 27_556 6_556
C8 C9 C8 119.0(4) 27_556 32
C8 C9 C8 93.6(4) 6_556 32
C8 C9 C8 93.6(4) 27_556 .
C8 C9 C8 119.0(4) 6_556 .
C8 C9 C8 54.7(4) 32 .
C8 C9 C10 120.51(18) 27_556 .
C8 C9 C10 120.51(18) 6_556 .
C8 C9 C10 120.51(18) 32 .
C8 C9 C10 120.52(18) . .
C11 C10 C11 118.5(3) 27_556 .
C11 C10 C9 120.74(17) 27_556 .
C11 C10 C9 120.74(17) . .
C10 C11 C12 121.9(4) . .
C10 C11 H11A 119.1 . .
C12 C11 H11A 119.1 . .
C13 C12 C11 118.4(4) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C12 C13 C12 121.0(3) 27_556 .
C12 C13 C14 119.51(16) 27_556 .
C12 C13 C14 119.51(16) . .
O4 C14 O4 128.2(3) 27_556 .
O4 C14 C13 115.88(16) 27_556 .
O4 C14 C13 115.88(16) . .
C16 C15 C5 118.31(17) . .
C16 C15 H15A 120.8 . .
C5 C15 H15A 120.8 . .
C15 C16 C2 121.63(19) . .
C15 C16 H16A 119.2 . .
C2 C16 H16A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9595(11) .
Cu1 O1 1.9596(11) 12_565
Cu1 O1 1.9596(11) 34_566
Cu1 O1 1.9596(11) 5_566
Cu1 O6 2.171(2) .
Cu2 O2 1.9567(13) 34_566
Cu2 O2 1.9567(13) 5_566
Cu2 O2 1.9567(13) 12_565
Cu2 O2 1.9568(13) .
Cu2 O3 2.172(2) .
Cu3 O4 1.9611(14) .
Cu3 O4 1.9612(14) 3
Cu3 O4 1.9612(14) 2
Cu3 O4 1.9612(14) 4
Cu3 O5 2.240(7) .
O1 C1 1.2639(18) .
O2 C1 1.2579(19) .
O4 C14 1.267(3) .
N1 C5 1.385(3) .
N1 C5 1.385(3) 6_556
N1 C6 1.446(3) .
C1 C2 1.484(2) .
C2 C3 1.385(2) .
C2 C16 1.412(2) .
C3 C4 1.378(3) .
C3 H3A 0.9300 .
C4 C5 1.420(2) .
C4 C4 1.440(4) 6_556
C5 C15 1.378(3) .
C6 C7 1.356(5) .
C6 C7 1.356(5) 32
C6 C7 1.356(5) 6_556
C6 C7 1.356(5) 27_556
C7 C8 1.399(4) .
C7 H7A 0.9300 .
C8 C9 1.388(4) .
C8 H8A 0.9300 .
C9 C8 1.388(4) 27_556
C9 C8 1.388(4) 6_556
C9 C8 1.388(4) 32
C9 C10 1.493(4) .
C10 C11 1.368(4) 27_556
C10 C11 1.368(4) .
C11 C12 1.401(3) .
C11 H11A 0.9300 .
C12 C13 1.383(4) .
C12 H12A 0.9300 .
C13 C12 1.383(4) 27_556
C13 C14 1.518(4) .
C14 O4 1.267(3) 27_556
C15 C16 1.366(3) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
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 -84.35(3) 12_565 .
O1 Cu1 O1 C1 84.35(3) 34_566 .
O1 Cu1 O1 C1 0.0 5_566 .
O6 Cu1 O1 C1 180.0 . .
O2 Cu2 O2 C1 -84.51(3) 34_566 .
O2 Cu2 O2 C1 0.0 5_566 .
O2 Cu2 O2 C1 84.51(3) 12_565 .
O3 Cu2 O2 C1 180.0 . .
O4 Cu3 O4 C14 0.0 3 .
O4 Cu3 O4 C14 84.71(9) 2 .
O4 Cu3 O4 C14 -84.71(9) 4 .
O5 Cu3 O4 C14 180.0 . .
Cu2 O2 C1 O1 0.0 . .
Cu2 O2 C1 C2 180.0 . .
Cu1 O1 C1 O2 0.0 . .
Cu1 O1 C1 C2 180.0 . .
O2 C1 C2 C3 180.0 . .
O1 C1 C2 C3 0.0 . .
O2 C1 C2 C16 0.0 . .
O1 C1 C2 C16 180.0 . .
C16 C2 C3 C4 0.0 . .
C1 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 C4 180.0 . 6_556
C5 N1 C5 C15 180.0 6_556 .
C6 N1 C5 C15 0.0 . .
C5 N1 C5 C4 0.0 6_556 .
C6 N1 C5 C4 180.0 . .
C3 C4 C5 C15 0.0 . .
C4 C4 C5 C15 180.0 6_556 .
C3 C4 C5 N1 180.0 . .
C4 C4 C5 N1 0.0 6_556 .
C5 N1 C6 C7 121.5(2) . .
C5 N1 C6 C7 -58.5(2) 6_556 .
C5 N1 C6 C7 58.5(2) . 32
C5 N1 C6 C7 -121.5(2) 6_556 32
C5 N1 C6 C7 -58.5(2) . 6_556
C5 N1 C6 C7 121.5(2) 6_556 6_556
C5 N1 C6 C7 -121.5(2) . 27_556
C5 N1 C6 C7 58.5(2) 6_556 27_556
C7 C6 C7 C8 -73.9(5) 32 .
C7 C6 C7 C8 -0.7(3) 6_556 .
C7 C6 C7 C8 50.5(6) 27_556 .
N1 C6 C7 C8 179.3(3) . .
C6 C7 C8 C9 1.5(7) . .
C7 C8 C9 C8 -51.9(5) . 27_556
C7 C8 C9 C8 -0.7(3) . 6_556
C7 C8 C9 C8 71.5(5) . 32
C7 C8 C9 C10 179.3(3) . .
C8 C9 C10 C11 32.2(2) 27_556 27_556
C8 C9 C10 C11 -32.2(2) 6_556 27_556
C8 C9 C10 C11 -147.8(2) 32 27_556
C8 C9 C10 C11 147.8(2) . 27_556
C8 C9 C10 C11 -147.8(2) 27_556 .
C8 C9 C10 C11 147.8(2) 6_556 .
C8 C9 C10 C11 32.2(2) 32 .
C8 C9 C10 C11 -32.2(2) . .
C11 C10 C11 C12 0.0 27_556 .
C9 C10 C11 C12 180.0 . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C12 0.0 . 27_556
C11 C12 C13 C14 180.0 . .
Cu3 O4 C14 O4 0.0 . 27_556
Cu3 O4 C14 C13 180.0 . .
C12 C13 C14 O4 0.0 27_556 27_556
C12 C13 C14 O4 180.0 . 27_556
C12 C13 C14 O4 180.0 27_556 .
C12 C13 C14 O4 0.0 . .
N1 C5 C15 C16 180.0 . .
C4 C5 C15 C16 0.0 . .
C5 C15 C16 C2 0.0 . .
C3 C2 C16 C15 0.0 . .
C1 C2 C16 C15 180.0 . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.005 -0.002 33695 2541 ' '
