#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:17:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179370 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/67/4326734.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_4326734
loop_
_publ_author_name
'Daqiang Yuan'
'Dan Zhao'
'Hong-Cai Zhou'
_publ_section_title
;
 Pressure-Responsive Curvature Change of a "Rigid" Geodesic Ligand in a
 (3,24)-Connected Mesoporous Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10528
_journal_page_last               10530
_journal_paper_doi               10.1021/ic201744n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C44 H28 Cu2 O10'
_chemical_formula_sum            'C44 H28 Cu2 O10'
_chemical_formula_weight         843.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            48
_cell_length_a                   56.607(6)
_cell_length_b                   56.607
_cell_length_c                   56.607
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.934
_cell_measurement_theta_min      2.164
_cell_volume                     181389(19)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         15ID-B
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.2329
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            213968
_diffrn_reflns_theta_full        12.50
_diffrn_reflns_theta_max         12.50
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             20640
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1186
_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)+(0.1765P)²+462.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2971
_refine_ls_wR_factor_ref         0.3156
_reflns_number_gt                3648
_reflns_number_total             5238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201744n_si_002.cif
_cod_data_source_block           PCN69
_cod_original_cell_volume        181393(18)
_cod_database_code               4326734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, 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 0.0000 0.132567(15) 0.367433(15) 0.0690(6) Uani 1 4 d S . .
Cu2 Cu 0.0000 0.099352(14) 0.400648(14) 0.0632(6) Uani 1 4 d S . .
O1 O 0.0000 0.07155(12) 0.42845(12) 0.133(3) Uani 1 4 d SU . .
O2 O 0.0000 0.15979(9) 0.34021(9) 0.118(3) Uani 1 4 d S . .
O3 O 0.02466(8) 0.11230(8) 0.35275(7) 0.0904(14) Uani 1 1 d . . .
O4 O 0.02395(7) 0.08470(7) 0.38088(7) 0.0859(13) Uani 1 1 d . . .
C1 C 0.03132(9) 0.09450(11) 0.36329(10) 0.0609(16) Uani 1 1 d . . .
C2 C 0.05011(10) 0.08023(11) 0.35019(10) 0.0799(18) Uani 1 1 d . . .
C3 C 0.06239(11) 0.06239(11) 0.36165(15) 0.074(2) Uani 1 2 d S . .
H3 H 0.0585 0.0585 0.3775 0.089 Uiso 1 2 calc SR . .
C4 C 0.05580(13) 0.08650(15) 0.32635(14) 0.122(3) Uani 1 1 d . . .
H4 H 0.0477 0.0989 0.3185 0.147 Uiso 1 1 calc R . .
C5 C 0.07374(14) 0.07374(14) 0.3148(2) 0.114(3) Uani 1 2 d SD . .
C6 C 0.08052(19) 0.08052(19) 0.2909(2) 0.156(6) Uani 1 2 d SD . .
C7 C 0.0658(4) 0.0888(2) 0.2741(4) 0.169(11) Uani 0.50 1 d PD A 1
H7 H 0.0505 0.0916 0.2801 0.202 Uiso 0.50 1 calc PR A 1
C8 C 0.0672(3) 0.0942(3) 0.2508(4) 0.173(11) Uani 0.50 1 d PD A 1
H8 H 0.0547 0.1001 0.2414 0.207 Uiso 0.50 1 calc PR A 1
C9 C 0.0898(2) 0.0898(2) 0.2432(3) 0.208(9) Uani 1 2 d SD . .
C10 C 0.1065(5) 0.0811(3) 0.2591(4) 0.187(12) Uani 0.50 1 d PD A 2
H10 H 0.1220 0.0782 0.2532 0.224 Uiso 0.50 1 calc PR A 2
C11 C 0.1027(4) 0.0765(3) 0.2824(4) 0.204(14) Uani 0.50 1 d PD A 2
H11 H 0.1150 0.0707 0.2923 0.245 Uiso 0.50 1 calc PR A 2
C12 C 0.09575(18) 0.09575(18) 0.2167(3) 0.208(8) Uani 1 2 d SD . .
C13 C 0.08455(19) 0.11331(18) 0.2046(2) 0.220(7) Uani 1 1 d D . .
H13 H 0.0721 0.1217 0.2122 0.265 Uiso 1 1 calc R A .
C14 C 0.0907(2) 0.1192(2) 0.1821(2) 0.252(8) Uani 1 1 d D A .
H14 H 0.0822 0.1316 0.1746 0.303 Uiso 1 1 calc R . .
C15 C 0.1083(2) 0.1083(2) 0.1695(4) 0.263(11) Uani 1 2 d SD . .
C16 C 0.1172(3) 0.1172(3) 0.1471(3) 0.204(8) Uani 1 2 d SD . .
C17 C 0.1075(3) 0.1384(2) 0.1384(2) 0.191(8) Uani 1 2 d SD . .
H17 H 0.0951 0.1464 0.1464 0.229 Uiso 1 2 calc PR A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 '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 0.0056 0.0036 '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
O3 Cu1 O3 167.1(3) 141 102
O3 Cu1 O3 89.1(3) 141 46
O3 Cu1 O3 89.4(3) 102 46
O3 Cu1 O3 89.4(3) 141 .
O3 Cu1 O3 89.1(3) 102 .
O3 Cu1 O3 167.1(3) 46 .
O3 Cu1 O2 96.46(13) 141 .
O3 Cu1 O2 96.46(13) 102 .
O3 Cu1 O2 96.46(13) 46 .
O3 Cu1 O2 96.46(13) . .
O3 Cu1 Cu2 83.54(13) 141 .
O3 Cu1 Cu2 83.54(13) 102 .
O3 Cu1 Cu2 83.54(13) 46 .
O3 Cu1 Cu2 83.54(13) . .
O2 Cu1 Cu2 180.0(2) . .
O4 Cu2 O4 167.9(2) 141 102
O4 Cu2 O4 88.5(3) 141 46
O4 Cu2 O4 90.3(3) 102 46
O4 Cu2 O4 90.3(3) 141 .
O4 Cu2 O4 88.5(3) 102 .
O4 Cu2 O4 167.9(2) 46 .
O4 Cu2 O1 96.04(12) 141 .
O4 Cu2 O1 96.04(12) 102 .
O4 Cu2 O1 96.04(12) 46 .
O4 Cu2 O1 96.04(12) . .
O4 Cu2 Cu1 83.96(12) 141 .
O4 Cu2 Cu1 83.96(12) 102 .
O4 Cu2 Cu1 83.96(12) 46 .
O4 Cu2 Cu1 83.96(12) . .
O1 Cu2 Cu1 180.0(2) . .
C1 O3 Cu1 119.0(3) . .
C1 O4 Cu2 121.1(3) . .
O4 C1 O3 131.8(5) . .
O4 C1 C2 113.3(5) . .
O3 C1 C2 114.3(5) . .
C3 C2 C4 120.6(6) . .
C3 C2 C1 120.5(5) . .
C4 C2 C1 118.9(5) . .
C2 C3 C2 120.7(7) 116 .
C2 C3 H3 119.6 116 .
C2 C3 H3 119.6 . .
C5 C4 C2 118.2(7) . .
C5 C4 H4 120.9 . .
C2 C4 H4 120.9 . .
C4 C5 C4 121.7(10) 116 .
C4 C5 C6 119.1(5) 116 .
C4 C5 C6 119.1(5) . .
C7 C6 C7 86.0(18) 116 .
C7 C6 C11 112.1(15) 116 116
C7 C6 C11 47.7(11) . 116
C7 C6 C11 47.7(11) 116 .
C7 C6 C11 112.1(15) . .
C11 C6 C11 100.6(18) 116 .
C7 C6 C5 125.8(14) 116 .
C7 C6 C5 125.8(14) . .
C11 C6 C5 121.7(13) 116 .
C11 C6 C5 121.7(13) . .
C6 C7 C8 137(2) . .
C6 C7 H7 111.6 . .
C8 C7 H7 111.6 . .
C7 C8 C9 109(2) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
C8 C9 C8 104.0(18) 116 .
C8 C9 C10 49.2(11) 116 .
C8 C9 C10 119.7(18) . .
C8 C9 C10 119.7(18) 116 116
C8 C9 C10 49.2(11) . 116
C10 C9 C10 94(2) . 116
C8 C9 C12 117.3(13) 116 .
C8 C9 C12 117.3(13) . .
C10 C9 C12 122.9(15) . .
C10 C9 C12 122.9(15) 116 .
C11 C10 C9 126(3) . .
C11 C10 H10 117.2 . .
C9 C10 H10 117.2 . .
C10 C11 C6 117(2) . .
C10 C11 H11 121.4 . .
C6 C11 H11 121.4 . .
C13 C12 C13 115.5(17) 116 .
C13 C12 C9 122.2(8) 116 .
C13 C12 C9 122.2(8) . .
C12 C13 C14 121.8(13) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C15 124.1(15) . .
C13 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C14 C15 C14 112.7(18) 116 .
C14 C15 C16 123.2(9) 116 .
C14 C15 C16 123.2(9) . .
C17 C16 C17 122.8(19) 11 .
C17 C16 C15 117.7(9) 11 .
C17 C16 C15 117.7(9) . .
C16 C17 C16 116.3(19) 12 .
C16 C17 H17 121.8 12 .
C16 C17 H17 121.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.989(4) 141
Cu1 O3 1.989(4) 102
Cu1 O3 1.989(4) 46
Cu1 O3 1.989(4) .
Cu1 O2 2.179(7) .
Cu1 Cu2 2.6590(17) .
Cu2 O4 1.944(4) 141
Cu2 O4 1.944(4) 102
Cu2 O4 1.944(4) 46
Cu2 O4 1.944(4) .
Cu2 O1 2.226(9) .
O3 C1 1.230(6) .
O4 C1 1.214(6) .
C1 C2 1.527(8) .
C2 C3 1.387(7) .
C2 C4 1.432(9) .
C3 C2 1.387(7) 116
C3 H3 0.9500 .
C4 C5 1.407(8) .
C4 H4 0.9500 .
C5 C4 1.407(8) 116
C5 C6 1.459(16) .
C6 C7 1.348(16) 116
C6 C7 1.348(16) .
C6 C11 1.364(17) 116
C6 C11 1.364(17) .
C7 C8 1.353(17) .
C7 H7 0.9500 .
C8 C9 1.370(16) .
C8 H8 0.9500 .
C9 C8 1.370(16) 116
C9 C10 1.396(17) .
C9 C10 1.396(17) 116
C9 C12 1.58(2) .
C10 C11 1.361(17) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.361(10) 116
C12 C13 1.361(10) .
C13 C14 1.366(11) .
C13 H13 0.9500 .
C14 C15 1.370(10) .
C14 H14 0.9500 .
C15 C14 1.370(10) 116
C15 C16 1.456(16) .
C16 C17 1.408(10) 11
C16 C17 1.408(10) .
C17 C16 1.408(10) 12
C17 H17 0.9500 .
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 -0.004 -0.003 -0.012 146741 47116 ' '
