#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:42:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110030.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_7110030
loop_
_publ_author_name
'Keunil Hong'
'Hyungphil Chun'
_publ_section_title
;
 Unprecedented and highly symmetric (6,8)-connected topology in a porous
 metal-organic framework through a Zn-Ti heterometallic approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              10953
_journal_paper_doi               10.1039/c3cc46761a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '[Zn6Ti2(ondc)6(dabco)(CO3)(OH2)3]'
_chemical_formula_sum            'C79 H48 N2 O36 Ti2 Zn6'
_chemical_formula_weight         2089.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.171(3)
_cell_length_b                   20.171(3)
_cell_length_c                   26.197(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9231(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69999
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            106147
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0850
_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)+(0.1898P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                6300
_reflns_number_total             10470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46761a.txt
_cod_data_source_block           ZTOF-2
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7110030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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 -1.0000 -1.0000 0.624052(15) 0.05502(18) Uani 1 3 d S
Zn2 Zn -1.0000 -1.0000 0.5000 0.0504(2) Uani 1 6 d S
Zn3 Zn -0.62189(3) -0.43463(3) 0.7500 0.0694(2) Uani 1 2 d S
Ti1 Ti -0.6667 -0.3333 0.59294(3) 0.0643(2) Uani 1 3 d S
N1 N -1.0000 -1.0000 0.70179(13) 0.0561(8) Uani 1 3 d S
O1 O -0.94162(12) -0.89015(11) 0.61408(6) 0.0630(5) Uani 1 1 d .
O2 O -1.00635(10) -0.91622(10) 0.54160(6) 0.0572(4) Uani 1 1 d .
O3 O -0.67721(13) -0.50017(12) 0.69112(7) 0.0723(5) Uani 1 1 d .
O4 O -0.64911(11) -0.40054(12) 0.64177(8) 0.0677(5) Uani 1 1 d .
O5 O -0.72753(13) -0.42361(12) 0.55713(7) 0.0688(5) Uani 1 1 d .
O6 O -0.60214(18) -0.33119(18) 0.7500 0.0727(7) Uani 1 2 d S
O7 O -0.5232(2) -0.4360(3) 0.7500 0.1177(14) Uani 1 2 d S
C1 C -0.91861(18) -0.78627(17) 0.56153(8) 0.0627(6) Uani 1 1 d .
C2 C -0.86760(18) -0.73522(17) 0.59568(10) 0.0659(7) Uani 1 1 d .
H2 H -0.8575 -0.7536 0.6264 0.079 Uiso 1 1 calc R
C3 C -0.82964(17) -0.65601(16) 0.58637(9) 0.0617(6) Uani 1 1 d .
C4 C -0.77812(19) -0.60235(17) 0.62097(10) 0.0696(7) Uani 1 1 d .
H4 H -0.7672 -0.6200 0.6517 0.083 Uiso 1 1 calc R
C5 C -0.74274(19) -0.52524(18) 0.61215(11) 0.0688(7) Uani 1 1 d .
C6 C -0.75809(17) -0.49778(18) 0.56535(11) 0.0663(6) Uani 1 1 d .
C7 C -0.80854(17) -0.54918(17) 0.53080(11) 0.0682(7) Uani 1 1 d .
H7 H -0.8195 -0.5309 0.5004 0.082 Uiso 1 1 calc R
C8 C -0.84440(17) -0.62855(16) 0.53956(10) 0.0639(6) Uani 1 1 d .
C9 C -0.8979(2) -0.6840(2) 0.50457(10) 0.0727(8) Uani 1 1 d .
H9 H -0.9083 -0.6671 0.4733 0.087 Uiso 1 1 calc R
C10 C -0.93385(19) -0.75983(17) 0.51484(11) 0.0701(7) Uani 1 1 d .
H10 H -0.9692 -0.7955 0.4910 0.084 Uiso 1 1 calc R
C11 C -0.95840(16) -0.86942(16) 0.57250(9) 0.0598(6) Uani 1 1 d .
C12 C -0.68777(18) -0.47189(18) 0.65036(11) 0.0697(7) Uani 1 1 d .
C13 C -0.6667 -0.3333 0.7500 0.0661(15) Uani 1 6 d S
C14 C -1.03657(18) -1.07951(17) 0.72036(9) 0.0676(7) Uani 1 1 d .
H14A H -1.0082 -1.1044 0.7076 0.081 Uiso 1 1 calc R
H14B H -1.0898 -1.1087 0.7075 0.081 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2937 1.3976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2746 0.4347 '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 Zn1 O1 118.21(2) 3_435 .
O1 Zn1 O1 118.21(2) 3_435 2_345
O1 Zn1 O1 118.21(2) . 2_345
O1 Zn1 N1 97.75(5) 3_435 .
O1 Zn1 N1 97.75(5) . .
O1 Zn1 N1 97.75(5) 2_345 .
O2 Zn2 O2 180.00(9) 9_456 3_435
O2 Zn2 O2 94.78(6) 9_456 7_336
O2 Zn2 O2 85.22(6) 3_435 7_336
O2 Zn2 O2 85.22(6) 9_456 2_345
O2 Zn2 O2 94.78(6) 3_435 2_345
O2 Zn2 O2 85.22(6) 7_336 2_345
O2 Zn2 O2 94.78(6) 9_456 8_546
O2 Zn2 O2 85.22(6) 3_435 8_546
O2 Zn2 O2 94.78(6) 7_336 8_546
O2 Zn2 O2 180.00(7) 2_345 8_546
O2 Zn2 O2 85.22(6) 9_456 .
O2 Zn2 O2 94.78(6) 3_435 .
O2 Zn2 O2 180.00(9) 7_336 .
O2 Zn2 O2 94.78(6) 2_345 .
O2 Zn2 O2 85.22(6) 8_546 .
O6 Zn3 O3 117.95(8) . .
O6 Zn3 O3 117.95(8) . 10_557
O3 Zn3 O3 102.78(13) . 10_557
O6 Zn3 O7 110.34(18) . .
O3 Zn3 O7 102.90(12) . .
O3 Zn3 O7 102.90(12) 10_557 .
O5 Ti1 O5 96.85(9) . 3_445
O5 Ti1 O5 96.85(9) . 2_455
O5 Ti1 O5 96.85(9) 3_445 2_455
O5 Ti1 O4 93.51(9) . 3_445
O5 Ti1 O4 85.06(8) 3_445 3_445
O5 Ti1 O4 169.15(9) 2_455 3_445
O5 Ti1 O4 169.15(9) . 2_455
O5 Ti1 O4 93.51(9) 3_445 2_455
O5 Ti1 O4 85.06(8) 2_455 2_455
O4 Ti1 O4 84.17(9) 3_445 2_455
O5 Ti1 O4 85.06(8) . .
O5 Ti1 O4 169.15(9) 3_445 .
O5 Ti1 O4 93.51(9) 2_455 .
O4 Ti1 O4 84.16(9) 3_445 .
O4 Ti1 O4 84.17(9) 2_455 .
C14 N1 C14 109.65(15) . 2_345
C14 N1 C14 109.66(15) . 3_435
C14 N1 C14 109.65(15) 2_345 3_435
C14 N1 Zn1 109.28(15) . .
C14 N1 Zn1 109.29(15) 2_345 .
C14 N1 Zn1 109.29(15) 3_435 .
C11 O1 Zn1 112.45(17) . .
C11 O2 Zn2 128.06(17) . .
C12 O3 Zn3 121.24(19) . .
C12 O4 Ti1 131.27(19) . .
C6 O5 Ti1 137.06(18) . .
C13 O6 Zn3 107.97(19) . .
C2 C1 C10 120.1(3) . .
C2 C1 C11 120.3(2) . .
C10 C1 C11 119.6(2) . .
C1 C2 C3 121.4(2) . .
C4 C3 C2 122.7(2) . .
C4 C3 C8 118.2(3) . .
C2 C3 C8 119.1(2) . .
C5 C4 C3 122.3(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 C12 119.1(3) . .
C6 C5 C12 121.5(3) . .
O5 C6 C7 120.0(3) . .
O5 C6 C5 120.4(3) . .
C7 C6 C5 119.5(3) . .
C6 C7 C8 121.2(3) . .
C7 C8 C9 122.8(2) . .
C7 C8 C3 119.3(2) . .
C9 C8 C3 117.8(2) . .
C10 C9 C8 121.7(2) . .
C9 C10 C1 119.9(3) . .
O2 C11 O1 122.5(2) . .
O2 C11 C1 120.3(2) . .
O1 C11 C1 117.1(2) . .
O4 C12 O3 120.7(3) . .
O4 C12 C5 121.1(3) . .
O3 C12 C5 118.1(3) . .
O6 C13 O6 120.000(1) 2_455 3_445
O6 C13 O6 120.001(1) 2_455 .
O6 C13 O6 119.999(1) 3_445 .
N1 C14 C14 109.28(15) . 10_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9379(19) 3_435
Zn1 O1 1.9380(19) .
Zn1 O1 1.9380(19) 2_345
Zn1 N1 2.037(3) .
Zn2 O2 2.0680(17) 9_456
Zn2 O2 2.0680(17) 3_435
Zn2 O2 2.0680(17) 7_336
Zn2 O2 2.0680(17) 2_345
Zn2 O2 2.0680(17) 8_546
Zn2 O2 2.0680(17) .
Zn3 O6 1.919(3) .
Zn3 O3 1.9741(19) .
Zn3 O3 1.9742(19) 10_557
Zn3 O7 2.005(4) .
Ti1 O5 1.862(2) .
Ti1 O5 1.862(2) 3_445
Ti1 O5 1.862(2) 2_455
Ti1 O4 2.020(2) 3_445
Ti1 O4 2.020(2) 2_455
Ti1 O4 2.020(2) .
N1 C14 1.473(3) .
N1 C14 1.473(3) 2_345
N1 C14 1.473(3) 3_435
O1 C11 1.272(3) .
O2 C11 1.252(3) .
O3 C12 1.277(3) .
O4 C12 1.268(4) .
O5 C6 1.320(4) .
O6 C13 1.281(3) .
C1 C2 1.364(4) .
C1 C10 1.428(4) .
C1 C11 1.481(4) .
C2 C3 1.405(4) .
C3 C4 1.396(4) .
C3 C8 1.437(4) .
C4 C5 1.368(4) .
C5 C6 1.441(4) .
C5 C12 1.482(4) .
C6 C7 1.369(4) .
C7 C8 1.407(4) .
C8 C9 1.431(4) .
C9 C10 1.353(4) .
C13 O6 1.281(3) 2_455
C13 O6 1.281(3) 3_445
C14 C14 1.553(5) 10_557
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 -0.024 0.426 -0.004 6135.0 845.2
