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#$Date: 2019-11-28 16:44:23 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238351.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_7238351
loop_
_publ_author_name
'Cheng, Ai-Ling'
'Ma, Yu'
'Sun, Qian'
'Gao, En-Qing'
_publ_section_title
;
 Layered and pillar-layered metal--organic frameworks based on pinwheel
 trinuclear zinc-carboxylate clusters
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2721
_journal_paper_doi               10.1039/c0ce00792g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C58 H40 N2 O12 Zn3'
_chemical_formula_weight         1153.03
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   16.147(3)
_cell_length_b                   16.147(3)
_cell_length_c                   16.624(4)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.775
_cell_measurement_theta_min      2.522
_cell_volume                     3753.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5812
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0448
_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)+(0.0054P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                736
_reflns_number_total             1643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00792g.txt
_cod_data_source_block           2
_cod_original_cell_volume        3753.7(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7238351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'
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
Zn1 Zn 1.0000 1.0000 1.0000 0.0429(4) Uani 1 6 d S . .
Zn2 Zn 1.0000 1.0000 0.78749(5) 0.0683(3) Uani 1 3 d S . .
C1 C 0.8738(3) 1.0251(3) 0.8794(3) 0.0601(13) Uani 1 1 d . . .
C2 C 0.7796(3) 1.0167(3) 0.9013(3) 0.0666(13) Uani 1 1 d . A .
C3 C 0.7739(3) 1.0703(3) 0.9623(3) 0.0923(16) Uani 1 1 d . . .
H3A H 0.8288 1.1125 0.9904 0.111 Uiso 1 1 calc R A .
C4 C 0.6981(3) 0.9545(3) 0.8616(3) 0.0825(16) Uani 1 1 d . . .
H4A H 0.7011 0.9181 0.8195 0.099 Uiso 1 1 calc R A .
C5 C 0.6879(3) 1.0623(3) 0.9826(3) 0.110(2) Uani 1 1 d . A .
H5A H 0.6859 1.1015 1.0227 0.131 Uiso 1 1 calc R . .
C6 C 0.6108(3) 0.9447(3) 0.8832(3) 0.0972(18) Uani 1 1 d . A .
H6A H 0.5558 0.9019 0.8555 0.117 Uiso 1 1 calc R . .
C7 C 0.6045(3) 0.9976(3) 0.9450(3) 0.0929(17) Uani 1 1 d . . .
C8 C 0.5097(3) 0.9822(3) 0.9676(3) 0.113(2) Uani 1 1 d . . .
H8A H 0.4589 0.9443 0.9337 0.135 Uiso 1 1 calc R . .
N1 N 0.9631(10) 1.0089(15) 0.6671(6) 0.068(4) Uani 0.33 1 d P A -1
C9 C 0.905(4) 0.933(3) 0.627(3) 0.093(14) Uani 0.33 1 d P A -1
H9A H 0.8898 0.8741 0.6493 0.112 Uiso 0.33 1 calc PR A -1
C10 C 0.8662(16) 0.931(5) 0.5563(19) 0.171(16) Uani 0.33 1 d P A -1
H10A H 0.8205 0.8733 0.5341 0.205 Uiso 0.33 1 calc PR A -1
C11 C 0.894(5) 1.016(8) 0.515(3) 0.180(15) Uani 0.33 1 d P A -1
H11A H 0.8690 1.0180 0.4652 0.216 Uiso 0.33 1 calc PR A -1
C12 C 0.956(4) 1.093(3) 0.552(2) 0.140(10) Uani 0.33 1 d P A -1
H12A H 0.9775 1.1508 0.5250 0.167 Uiso 0.33 1 calc PR A -1
C13 C 1.000(4) 1.101(4) 0.637(4) 0.127(19) Uani 0.33 1 d P A -1
H13A H 1.0438 1.1567 0.6630 0.153 Uiso 0.33 1 calc PR A -1
O1 O 0.87916(19) 0.9937(2) 0.81092(18) 0.0732(9) Uani 1 1 d . A .
O2 O 0.94088(16) 1.06315(15) 0.92892(16) 0.0594(8) Uani 1 1 d . A .
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
O2 Zn1 O2 180.000(1) 2_765 11_567
O2 Zn1 O2 89.12(10) 2_765 10_777
O2 Zn1 O2 90.88(10) 11_567 10_777
O2 Zn1 O2 90.88(10) 2_765 .
O2 Zn1 O2 89.12(10) 11_567 .
O2 Zn1 O2 180.000(1) 10_777 .
O2 Zn1 O2 89.12(10) 2_765 12_657
O2 Zn1 O2 90.88(10) 11_567 12_657
O2 Zn1 O2 90.88(10) 10_777 12_657
O2 Zn1 O2 89.12(10) . 12_657
O2 Zn1 O2 90.88(10) 2_765 3_675
O2 Zn1 O2 89.12(10) 11_567 3_675
O2 Zn1 O2 89.12(10) 10_777 3_675
O2 Zn1 O2 90.88(10) . 3_675
O2 Zn1 O2 180.000(1) 12_657 3_675
O1 Zn2 O1 116.08(6) 3_675 2_765
O1 Zn2 O1 116.08(6) 3_675 .
O1 Zn2 O1 116.08(6) 2_765 .
O1 Zn2 N1 113.9(5) 3_675 2_765
O1 Zn2 N1 83.3(3) 2_765 2_765
O1 Zn2 N1 106.3(6) . 2_765
O1 Zn2 N1 106.3(6) 3_675 .
O1 Zn2 N1 113.9(5) 2_765 .
O1 Zn2 N1 83.3(3) . .
N1 Zn2 N1 32.3(4) 2_765 .
O1 Zn2 N1 83.3(3) 3_675 3_675
O1 Zn2 N1 106.3(6) 2_765 3_675
O1 Zn2 N1 113.9(5) . 3_675
N1 Zn2 N1 32.3(4) 2_765 3_675
N1 Zn2 N1 32.3(4) . 3_675
O2 C1 O1 125.0(4) . .
O2 C1 C2 118.3(4) . .
O1 C1 C2 116.7(4) . .
C4 C2 C3 118.8(4) . .
C4 C2 C1 120.7(4) . .
C3 C2 C1 120.6(4) . .
C2 C3 C5 120.6(4) . .
C2 C3 H3A 119.7 . .
C5 C3 H3A 119.7 . .
C2 C4 C6 120.7(4) . .
C2 C4 H4A 119.6 . .
C6 C4 H4A 119.6 . .
C3 C5 C7 121.3(4) . .
C3 C5 H5A 119.3 . .
C7 C5 H5A 119.3 . .
C7 C6 C4 120.7(4) . .
C7 C6 H6A 119.6 . .
C4 C6 H6A 119.6 . .
C6 C7 C5 117.8(4) . .
C6 C7 C8 118.7(4) . .
C5 C7 C8 123.5(4) . .
C8 C8 C7 125.8(6) 10_677 .
C8 C8 H8A 117.1 10_677 .
C7 C8 H8A 117.1 . .
C9 N1 C13 123(3) . .
C9 N1 Zn2 121(2) . .
C13 N1 Zn2 115(3) . .
N1 C9 C10 126(4) . .
N1 C9 H9A 117.1 . .
C10 C9 H9A 117.1 . .
C9 C10 C11 120(4) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 115(4) . .
C12 C11 H11A 122.4 . .
C10 C11 H11A 122.4 . .
C11 C12 C13 127(4) . .
C11 C12 H12A 116.3 . .
C13 C12 H12A 116.3 . .
N1 C13 C12 108(4) . .
N1 C13 H13A 126.0 . .
C12 C13 H13A 126.0 . .
C1 O1 Zn2 115.3(3) . .
C1 O2 Zn1 129.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.079(2) 2_765
Zn1 O2 2.079(2) 11_567
Zn1 O2 2.079(2) 10_777
Zn1 O2 2.079(2) .
Zn1 O2 2.079(2) 12_657
Zn1 O2 2.079(2) 3_675
Zn2 O1 1.942(3) 3_675
Zn2 O1 1.942(3) 2_765
Zn2 O1 1.942(3) .
Zn2 N1 2.113(10) 2_765
Zn2 N1 2.113(10) .
Zn2 N1 2.113(10) 3_675
C1 O2 1.250(4) .
C1 O1 1.267(4) .
C1 C2 1.504(5) .
C2 C4 1.362(4) .
C2 C3 1.366(5) .
C3 C5 1.371(4) .
C3 H3A 0.9300 .
C4 C6 1.386(4) .
C4 H4A 0.9300 .
C5 C7 1.375(5) .
C5 H5A 0.9300 .
C6 C7 1.371(5) .
C6 H6A 0.9300 .
C7 C8 1.472(5) .
C8 C8 1.329(7) 10_677
C8 H8A 0.9300 .
N1 C9 1.30(6) .
N1 C13 1.38(6) .
C9 C10 1.32(6) .
C9 H9A 0.9300 .
C10 C11 1.39(7) .
C10 H10A 0.9300 .
C11 C12 1.30(7) .
C11 H11A 0.9300 .
C12 C13 1.55(7) .
C12 H12A 0.9300 .
C13 H13A 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
O2 C1 C2 C4 -161.9(4) . .
O1 C1 C2 C4 18.9(6) . .
O2 C1 C2 C3 17.0(6) . .
O1 C1 C2 C3 -162.2(4) . .
C4 C2 C3 C5 -0.7(7) . .
C1 C2 C3 C5 -179.6(4) . .
C3 C2 C4 C6 -0.8(7) . .
C1 C2 C4 C6 178.2(4) . .
C2 C3 C5 C7 3.0(8) . .
C2 C4 C6 C7 0.1(7) . .
C4 C6 C7 C5 2.1(7) . .
C4 C6 C7 C8 -177.8(4) . .
C3 C5 C7 C6 -3.6(8) . .
C3 C5 C7 C8 176.3(5) . .
C6 C7 C8 C8 170.3(7) . 10_677
C5 C7 C8 C8 -9.5(10) . 10_677
O1 Zn2 N1 C9 162(2) 3_675 .
O1 Zn2 N1 C9 33(2) 2_765 .
O1 Zn2 N1 C9 -82(2) . .
N1 Zn2 N1 C9 53(3) 2_765 .
N1 Zn2 N1 C9 116(3) 3_675 .
O1 Zn2 N1 C13 -21(2) 3_675 .
O1 Zn2 N1 C13 -150(2) 2_765 .
O1 Zn2 N1 C13 94(2) . .
N1 Zn2 N1 C13 -130(3) 2_765 .
N1 Zn2 N1 C13 -67(3) 3_675 .
C13 N1 C9 C10 -7(6) . .
Zn2 N1 C9 C10 169(3) . .
N1 C9 C10 C11 6(7) . .
C9 C10 C11 C12 -2(7) . .
C10 C11 C12 C13 -2(7) . .
C9 N1 C13 C12 3(5) . .
Zn2 N1 C13 C12 -174(2) . .
C11 C12 C13 N1 2(6) . .
O2 C1 O1 Zn2 3.9(5) . .
C2 C1 O1 Zn2 -177.0(2) . .
O1 Zn2 O1 C1 -47.4(3) 3_675 .
O1 Zn2 O1 C1 94.2(3) 2_765 .
N1 Zn2 O1 C1 -175.3(4) 2_765 .
N1 Zn2 O1 C1 -152.4(7) . .
N1 Zn2 O1 C1 -141.7(5) 3_675 .
O1 C1 O2 Zn1 -72.9(5) . .
C2 C1 O2 Zn1 108.0(4) . .
O2 Zn1 O2 C1 16.5(4) 2_765 .
O2 Zn1 O2 C1 -163.5(4) 11_567 .
O2 Zn1 O2 C1 -71(100) 10_777 .
O2 Zn1 O2 C1 -72.6(3) 12_657 .
O2 Zn1 O2 C1 107.4(3) 3_675 .
