#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/29/7112924.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_7112924
loop_
_publ_author_name
'Liu, Tian-Fu'
'Lü, Jian'
'Lin, Xi'
'Cao, Rong'
_publ_section_title
;
 Construction of a trigonal bipyramidal cage-based metal-organic framework
 with hydrophilic pore surface via flexible tetrapodal ligands.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8439
_journal_page_last               8441
_journal_paper_doi               10.1039/c0cc02496a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C49.5 H36 N0 O19 Zn4'
_chemical_formula_weight         1196.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            12
_cell_length_a                   26.918(4)
_cell_length_b                   26.918(4)
_cell_length_c                   86.67(2)
_cell_measurement_reflns_used    8178
_cell_measurement_temperature    78(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.3587
_cell_volume                     54386(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      78(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       -112
_diffrn_reflns_number            130957
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7260
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_platon_squeeze_details
;
;
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         13777
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0855
_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)+(0.1730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2850
_reflns_number_gt                8236
_reflns_number_total             13777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02496a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'C49.50 H36 N0 O19 Zn4'
_cod_database_code               7112924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
Zn1 Zn 0.0000 0.0000 0.137282(7) 0.0782(2) Uani 1 3 d S
O1 O 0.06615(13) -0.00152(14) 0.12870(4) 0.1223(10) Uani 1 1 d .
C1 C 0.1005(2) -0.0134(2) 0.13553(6) 0.1201(14) Uani 1 1 d .
Zn2 Zn -0.072215(16) -0.064246(17) 0.167142(4) 0.08229(19) Uani 1 1 d .
O2 O 0.10458(17) -0.01898(17) 0.15042(4) 0.1428(12) Uani 1 1 d .
C2 C 0.14603(18) -0.01526(19) 0.12605(5) 0.1073(11) Uani 1 1 d U
O3 O 0.27711(11) -0.01606(11) 0.10124(3) 0.1009(7) Uani 1 1 d .
C3 C 0.15397(19) 0.0019(2) 0.11083(5) 0.1150(12) Uani 1 1 d U
H3 H 0.1300 0.0144 0.1063 0.138 Uiso 1 1 calc R
O4 O 0.43068(11) 0.06626(12) 0.06470(3) 0.1130(8) Uani 1 1 d .
C4 C 0.19702(18) 0.0011(2) 0.10206(5) 0.1146(12) Uani 1 1 d U
H4 H 0.2020 0.0125 0.0915 0.138 Uiso 1 1 calc R
O5 O 0.55197(12) 0.25585(13) 0.01310(3) 0.1138(8) Uani 1 1 d .
C5 C 0.23184(17) -0.01598(17) 0.10862(4) 0.0971(10) Uani 1 1 d U
O6 O 0.61331(14) 0.22186(17) 0.01439(5) 0.1466(13) Uani 1 1 d .
C6 C 0.2235(2) -0.0345(2) 0.12345(6) 0.1271(13) Uani 1 1 d U
H6 H 0.2469 -0.0481 0.1277 0.153 Uiso 1 1 calc R
O7 O 0.0000 0.0000 0.15975(4) 0.0712(8) Uani 1 3 d S
C7 C 0.1809(2) -0.0339(2) 0.13249(5) 0.1277(13) Uani 1 1 d U
H7 H 0.1759 -0.0460 0.1429 0.153 Uiso 1 1 calc R
C8 C 0.29692(14) 0.01583(14) 0.08739(4) 0.0840(8) Uani 1 1 d .
H8A H 0.3009 0.0542 0.0887 0.101 Uiso 1 1 calc R
H8B H 0.2692 -0.0042 0.0790 0.101 Uiso 1 1 calc R
C9 C 0.35540(15) 0.02206(15) 0.0833 0.0760(10) Uani 1 2 d S
C10 C 0.37884(15) 0.06352(15) 0.06961(4) 0.0916(9) Uani 1 1 d .
H10A H 0.3506 0.0496 0.0611 0.110 Uiso 1 1 calc R
H10B H 0.3864 0.1021 0.0727 0.110 Uiso 1 1 calc R
C11 C 0.46036(17) 0.10422(19) 0.05313(5) 0.1148(12) Uani 1 1 d U
C12 C 0.44540(19) 0.1399(2) 0.04620(6) 0.1223(13) Uani 1 1 d U
H12 H 0.4112 0.1394 0.0492 0.147 Uiso 1 1 calc R
C13 C 0.47982(19) 0.1775(2) 0.03461(6) 0.1219(13) Uani 1 1 d U
H13 H 0.4679 0.2013 0.0296 0.146 Uiso 1 1 calc R
C14 C 0.53047(18) 0.1808(2) 0.03032(6) 0.1167(13) Uani 1 1 d U
C15 C 0.5467(2) 0.1443(2) 0.03754(6) 0.1350(15) Uani 1 1 d U
H15 H 0.5815 0.1458 0.0347 0.162 Uiso 1 1 calc R
C16 C 0.5116(2) 0.1061(2) 0.04880(6) 0.1354(15) Uani 1 1 d U
H16 H 0.5223 0.0811 0.0536 0.162 Uiso 1 1 calc R
C17 C 0.56761(19) 0.2223(2) 0.01848(5) 0.1132(13) Uani 1 1 d .
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'
Zn Zn 0.2839 1.4301 '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
O7 Zn1 O1 112.44(12) . .
O7 Zn1 O1 112.44(12) . 3
O1 Zn1 O1 106.35(13) . 3
O7 Zn1 O1 112.44(12) . 2
O1 Zn1 O1 106.35(13) . 2
O1 Zn1 O1 106.35(13) 3 2
C1 O1 Zn1 128.1(3) . .
O1 C1 O2 127.1(4) . .
O1 C1 C2 117.7(4) . .
O2 C1 C2 114.8(5) . .
O2 Zn2 O6 115.06(19) 3 34_545
O2 Zn2 O7 111.66(15) 3 .
O6 Zn2 O7 110.67(12) 34_545 .
O2 Zn2 O5 103.99(14) 3 35_445
O6 Zn2 O5 103.84(15) 34_545 35_445
O7 Zn2 O5 111.12(10) . 35_445
C1 O2 Zn2 129.7(3) . 2
C3 C2 C7 119.3(4) . .
C3 C2 C1 120.4(4) . .
C7 C2 C1 120.3(4) . .
C5 O3 C8 117.3(3) . .
C2 C3 C4 120.4(4) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C11 O4 C10 116.7(3) . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C17 O5 Zn2 130.1(3) . 29
C6 C5 C4 120.4(3) . .
C6 C5 O3 115.1(4) . .
C4 C5 O3 124.6(3) . .
C17 O6 Zn2 132.5(3) . 28
C5 C6 C7 120.9(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
Zn1 O7 Zn2 109.15(10) . 2
Zn1 O7 Zn2 109.15(10) . 3
Zn2 O7 Zn2 109.79(10) 2 3
Zn1 O7 Zn2 109.15(10) . .
Zn2 O7 Zn2 109.79(10) 2 .
Zn2 O7 Zn2 109.79(10) 3 .
C2 C7 C6 119.2(4) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
O3 C8 C9 108.3(3) . .
O3 C8 H8A 110.0 . .
C9 C8 H8A 110.0 . .
O3 C8 H8B 110.0 . .
C9 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
C10 C9 C10 110.6(4) . 18_544
C10 C9 C8 111.22(19) . 18_544
C10 C9 C8 106.43(18) 18_544 18_544
C10 C9 C8 106.43(18) . .
C10 C9 C8 111.24(19) 18_544 .
C8 C9 C8 111.0(4) 18_544 .
O4 C10 C9 107.8(3) . .
O4 C10 H10A 110.2 . .
C9 C10 H10A 110.2 . .
O4 C10 H10B 110.2 . .
C9 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
C12 C11 O4 125.8(4) . .
C12 C11 C16 119.4(4) . .
O4 C11 C16 114.7(4) . .
C11 C12 C13 120.5(4) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 118.7(4) . .
C13 C14 C17 120.7(4) . .
C15 C14 C17 120.6(4) . .
C16 C15 C14 119.7(4) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C11 120.4(4) . .
C15 C16 H16 119.8 . .
C11 C16 H16 119.8 . .
O5 C17 O6 124.7(4) . .
O5 C17 C14 117.2(4) . .
O6 C17 C14 118.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.947(4) .
Zn1 O1 1.949(3) .
Zn1 O1 1.949(3) 3
Zn1 O1 1.949(3) 2
O1 C1 1.266(6) .
C1 O2 1.311(6) .
C1 C2 1.497(6) .
Zn2 O2 1.920(3) 3
Zn2 O6 1.923(3) 34_545
Zn2 O7 1.9541(12) .
Zn2 O5 1.966(3) 35_445
O2 Zn2 1.920(3) 2
C2 C3 1.379(6) .
C2 C7 1.382(6) .
O3 C5 1.377(4) .
O3 C8 1.416(4) .
C3 C4 1.395(5) .
C3 H3 0.9500 .
O4 C11 1.368(4) .
O4 C10 1.425(4) .
C4 C5 1.358(6) .
C4 H4 0.9500 .
O5 C17 1.261(5) .
O5 Zn2 1.966(3) 29
C5 C6 1.356(6) .
O6 C17 1.286(5) .
O6 Zn2 1.923(3) 28
C6 C7 1.397(6) .
C6 H6 0.9500 .
O7 Zn2 1.9541(12) 2
O7 Zn2 1.9541(12) 3
C7 H7 0.9500 .
C8 C9 1.538(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.534(4) .
C9 C10 1.534(4) 18_544
C9 C8 1.538(4) 18_544
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.354(6) .
C11 C16 1.406(6) .
C12 C13 1.398(6) .
C12 H12 0.9500 .
C13 C14 1.373(6) .
C13 H13 0.9500 .
C14 C15 1.405(6) .
C14 C17 1.478(6) .
C15 C16 1.390(6) .
C15 H15 0.9500 .
C16 H16 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
1 -0.054 -0.065 -0.001 44086.7 1080.9
