#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507930.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_1507930
loop_
_publ_author_name
'Mohideen, M Infas H'
'Xiao, Bo'
'Wheatley, Paul S.'
'McKinlay, Alistair C.'
'Li, Yang'
'Slawin, Alexandra M. Z.'
'Aldous, David W.'
'Cessford, Naomi F.'
'Düren, Tina'
'Zhao, Xuebo'
'Gill, Rachel'
'Thomas, K. Mark'
'Griffin, John M.'
'Ashbrook, Sharon E.'
'Morris, Russell E.'
_publ_section_title
;
 Protecting group and switchable pore-discriminating adsorption properties
 of a hydrophilic-hydrophobic metal-organic framework.
;
_journal_issue                   4
_journal_name_full               'Nature chemistry'
_journal_page_first              304
_journal_page_last               310
_journal_paper_doi               10.1038/nchem.1003
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C60 H68 Cu6 O52'
_chemical_formula_weight         2002.38
_chemical_name_common            stam1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   18.6500(17)
_cell_length_b                   18.6500(17)
_cell_length_c                   6.8329(9)
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.24
_cell_volume                     2058.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'CCD camera'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14358
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0560
_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)+(0.0491P)²+7.7374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                1386
_reflns_number_total             1647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1003-s2.cif
_cod_data_source_block           stam1
_cod_database_code               1507930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.523298(19) 0.476702(19) 0.34331(9) 0.0162(2) Uani 1 2 d S . .
O1 O 0.0824(3) 0.2842(3) -0.2533(6) 0.0731(15) Uani 1 1 d . . .
O2 O 0.3712(2) 0.4806(3) 0.5177(5) 0.0481(11) Uani 1 1 d . . .
O3 O 0.41101(18) 0.4420(2) 0.2500(4) 0.0316(7) Uani 1 1 d . . .
O4 O 0.56273(13) 0.43727(13) 0.0893(6) 0.0391(12) Uani 1 2 d S . .
H4 H 0.5249 0.4170 0.0093 0.059 Uiso 1 1 calc R . .
C1 C 0.1519(2) 0.3038(5) -0.1839(11) 0.0424(18) Uani 1 2 d S . .
C2 C 0.1775(2) 0.3550(4) 0.0011(10) 0.0315(14) Uani 1 2 d S . .
C3 C 0.2535(3) 0.3781(3) 0.0852(6) 0.0275(10) Uani 1 1 d . A .
H3 H 0.2895 0.3640 0.0250 0.033 Uiso 1 1 calc R . .
C4 C 0.2762(3) 0.4227(3) 0.2607(6) 0.0219(8) Uani 1 1 d . . .
C5 C 0.22195(18) 0.4439(4) 0.3483(8) 0.0207(12) Uani 1 2 d S . .
H5 H 0.2363 0.4725 0.4664 0.025 Uiso 1 2 calc SR . .
C6 C 0.3590(3) 0.4503(2) 0.3493(6) 0.0203(8) Uani 1 1 d . A .
O5 O 0.5487(6) 0.2743(3) 0.1687(12) 0.099(3) Uani 1 2 d S . .
O6 O 0.6667 0.3333 0.467(3) 0.146(7) Uani 1 6 d S . .
O7 O 0.3333 0.6667 0.130(3) 0.177(9) Uani 1 6 d S . .
C7 C 0.0498(10) 0.2371(10) -0.428(2) 0.085(5) Uiso 0.50 1 d P A -1
H7A H -0.0042 0.2294 -0.4533 0.127 Uiso 0.50 1 calc PR A -1
H7B H 0.0459 0.1841 -0.4130 0.127 Uiso 0.50 1 calc PR A -1
H7C H 0.0858 0.2660 -0.5359 0.127 Uiso 0.50 1 calc PR A -1
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'
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 O2 89.7(3) 7_666 4_556
O2 Cu1 O3 168.49(13) 7_666 .
O2 Cu1 O3 89.72(16) 4_556 .
O2 Cu1 O3 89.72(16) 7_666 10_665
O2 Cu1 O3 168.49(13) 4_556 10_665
O3 Cu1 O3 88.5(2) . 10_665
O2 Cu1 O4 94.84(12) 7_666 .
O2 Cu1 O4 94.84(12) 4_556 .
O3 Cu1 O4 96.66(12) . .
O3 Cu1 O4 96.66(12) 10_665 .
O2 Cu1 Cu1 84.33(9) 7_666 7_666
O2 Cu1 Cu1 84.33(9) 4_556 7_666
O3 Cu1 Cu1 84.17(9) . 7_666
O3 Cu1 Cu1 84.17(9) 10_665 7_666
O4 Cu1 Cu1 178.83(12) . 7_666
C1 O1 C7 123.9(8) . .
C6 O2 Cu1 123.2(3) . 7_666
C6 O3 Cu1 123.2(3) . .
Cu1 O4 H4 109.5 . .
O1 C1 O1 125.8(7) 12 .
O1 C1 C2 117.1(3) 12 .
O1 C1 C2 117.1(3) . .
C3 C2 C3 120.6(5) . 12
C3 C2 C1 119.7(3) . .
C3 C2 C1 119.7(3) 12 .
C2 C3 C4 120.0(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.4(4) . .
C5 C4 C6 120.1(4) . .
C3 C4 C6 120.5(4) . .
C4 C5 C4 120.6(5) . 12
C4 C5 H5 119.7 . .
C4 C5 H5 119.7 12 .
O2 C6 O3 125.1(4) . .
O2 C6 C4 116.9(4) . .
O3 C6 C4 118.0(3) . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 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 1.960(3) 7_666
Cu1 O2 1.960(3) 4_556
Cu1 O3 1.964(3) .
Cu1 O3 1.964(3) 10_665
Cu1 O4 2.153(4) .
Cu1 Cu1 2.6174(12) 7_666
O1 C1 1.251(5) .
O1 C7 1.427(16) .
O2 C6 1.252(5) .
O2 Cu1 1.960(3) 7_666
O3 C6 1.255(5) .
O4 H4 0.8200 .
C1 O1 1.251(5) 12
C1 C2 1.510(9) .
C2 C3 1.383(5) .
C2 C3 1.383(5) 12
C3 C4 1.399(6) .
C3 H3 0.9300 .
C4 C5 1.392(5) .
C4 C6 1.490(6) .
C5 C4 1.392(5) 12
C5 H5 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
