#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018246.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_7018246
loop_
_publ_author_name
'Zhu, Wenting'
'He, Cheng'
'Wu, Pengyan'
'Wu, Xiao'
'Duan, Chunying'
_publ_section_title
;
 "Click" post-synthetic modification of metal-organic frameworks
 with chiral functional adduct for heterogeneous asymmetric catalysis.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3072
_journal_page_last               3077
_journal_paper_doi               10.1039/c2dt12153k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C42 H30 N4 O11 Zn2'
_chemical_formula_weight         897.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.489(6)
_cell_angle_beta                 106.830(6)
_cell_angle_gamma                103.425(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4392(7)
_cell_length_b                   10.0591(7)
_cell_length_c                   11.4120(9)
_cell_measurement_temperature    293(2)
_cell_volume                     971.99(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7807
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0576
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                2613
_reflns_number_total             3411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12153k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        971.98(13)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7018246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
Zn1 Zn 0.65579(6) 0.89239(5) 0.55375(4) 0.0190(2) Uani 1 1 d . . .
O1 O 0.4168(4) 0.8385(3) 0.4970(3) 0.0248(8) Uani 1 1 d . . .
O2 O 0.2172(4) 0.8992(3) 0.3870(3) 0.0238(8) Uani 1 1 d . . .
O3 O 0.3522(4) 0.3249(3) 0.4683(3) 0.0279(8) Uani 1 1 d . . .
O4 O 0.1193(4) 0.1721(3) 0.3910(3) 0.0331(9) Uani 1 1 d . . .
N1 N 0.6540(4) 0.8878(4) 0.3649(3) 0.0190(8) Uani 1 1 d . . .
N2 N 0.6542(4) 0.9056(4) -0.2564(3) 0.0214(9) Uani 1 1 d . . .
C1 C 0.1767(6) 0.6594(5) 0.3949(5) 0.0314(12) Uani 1 1 d . . .
C2 C 0.2380(6) 0.5534(5) 0.4262(5) 0.0277(11) Uani 1 1 d . B .
H2A H 0.3406 0.5762 0.4796 0.033 Uiso 1 1 calc R A 1
C7 C 0.2778(5) 0.8101(5) 0.4291(4) 0.0211(10) Uani 1 1 d . . .
C8 C 0.2071(6) 0.2956(5) 0.4197(4) 0.0263(11) Uani 1 1 d D . .
C12 C 0.5279(5) 0.8234(5) 0.2609(4) 0.0266(11) Uani 1 1 d . . .
H12A H 0.4379 0.7735 0.2709 0.032 Uiso 1 1 calc R . .
C13 C 0.5238(6) 0.8267(5) 0.1405(4) 0.0273(11) Uani 1 1 d . . .
H13A H 0.4319 0.7814 0.0721 0.033 Uiso 1 1 calc R . .
C14 C 0.6563(5) 0.8974(5) 0.1194(4) 0.0194(10) Uani 1 1 d . . .
C15 C 0.7895(5) 0.9630(6) 0.2288(4) 0.0300(12) Uani 1 1 d . . .
H15A H 0.8822 1.0109 0.2215 0.036 Uiso 1 1 calc R . .
C16 C 0.7829(5) 0.9565(5) 0.3463(4) 0.0291(12) Uani 1 1 d . . .
H16A H 0.8724 1.0020 0.4170 0.035 Uiso 1 1 calc R . .
C17 C 0.6570(5) 0.9035(5) -0.0082(4) 0.0217(10) Uani 1 1 d . . .
C18 C 0.5354(6) 0.8186(6) -0.1157(5) 0.0358(13) Uani 1 1 d . . .
H18A H 0.4506 0.7575 -0.1072 0.043 Uiso 1 1 calc R . .
C19 C 0.5368(6) 0.8223(6) -0.2360(4) 0.0334(13) Uani 1 1 d . . .
H19A H 0.4518 0.7638 -0.3059 0.040 Uiso 1 1 calc R . .
C20 C 0.7743(6) 0.9922(6) -0.1521(4) 0.0324(13) Uani 1 1 d . . .
H20A H 0.8568 1.0531 -0.1634 0.039 Uiso 1 1 calc R . .
C21 C 0.7788(6) 0.9938(6) -0.0302(4) 0.0331(12) Uani 1 1 d . . .
H21A H 0.8634 1.0552 0.0384 0.040 Uiso 1 1 calc R . .
O5 O -0.2278(8) 0.4424(8) 0.2033(7) 0.0368(17) Uiso 0.50 1 d P B 1
C5 C -0.0721(11) 0.4847(11) 0.2711(9) 0.027(2) Uiso 0.50 1 d P B 1
C3 C 0.1448(13) 0.4104(11) 0.3771(11) 0.020(3) Uiso 0.50 1 d PD B 1
C4 C -0.0111(12) 0.3796(11) 0.3077(10) 0.025(2) Uiso 0.50 1 d P B 1
H4A H -0.0761 0.2871 0.2852 0.031 Uiso 0.50 1 calc PR B 1
C6 C 0.0254(11) 0.6234(10) 0.3066(9) 0.020(2) Uiso 0.50 1 d P B 1
H6A H -0.0093 0.6919 0.2721 0.024 Uiso 0.50 1 calc PR B 1
C9 C -0.2998(15) 0.5475(14) 0.1534(13) 0.039(3) Uiso 0.50 1 d PD B 1
H9A H -0.4121 0.5126 0.1259 0.046 Uiso 0.50 1 calc PR B 1
H9B H -0.2634 0.6375 0.2174 0.046 Uiso 0.50 1 calc PR B 1
C10 C -0.245(2) 0.563(2) 0.0382(15) 0.058(5) Uiso 0.50 1 d PD B 1
C11 C -0.200(2) 0.571(2) -0.0487(15) 0.087(5) Uiso 0.50 1 d PD B 1
H11 H -0.1649 0.5773 -0.1164 0.105 Uiso 0.50 1 calc PR B 1
O1W O -0.5445(13) 0.4813(11) 0.2847(8) 0.073(3) Uani 0.50 1 d P C 1
O5' O -0.2436(8) 0.4577(8) 0.2897(6) 0.0347(17) Uiso 0.50 1 d P B 2
C9' C -0.3192(14) 0.5537(13) 0.2431(11) 0.041(3) Uiso 0.50 1 d PD B 2
H9'A H -0.2727 0.6481 0.3011 0.050 Uiso 0.50 1 calc PR B 2
H9'B H -0.4288 0.5224 0.2314 0.050 Uiso 0.50 1 calc PR B 2
C3' C 0.1394(13) 0.4185(11) 0.4106(11) 0.021(3) Uiso 0.50 1 d PD B 2
C4' C -0.0215(11) 0.3899(11) 0.3598(9) 0.022(2) Uiso 0.50 1 d P B 2
H4'A H -0.0862 0.2985 0.3438 0.026 Uiso 0.50 1 calc PR B 2
C5' C -0.0848(11) 0.4956(10) 0.3335(9) 0.021(2) Uiso 0.50 1 d P B 2
C6' C 0.0108(11) 0.6346(11) 0.3568(10) 0.021(2) Uiso 0.50 1 d P B 2
H6'A H -0.0316 0.7085 0.3479 0.026 Uiso 0.50 1 calc PR B 2
C10' C -0.2949(14) 0.5523(14) 0.1123(11) 0.033(3) Uiso 0.50 1 d PD B 2
C11' C -0.290(3) 0.562(3) 0.0168(18) 0.086(8) Uiso 0.50 1 d PD B 2
H11' H -0.2853 0.5705 -0.0620 0.103 Uiso 0.50 1 calc PR B 2
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 O1 119.22(13) 2_676 .
O2 Zn1 O3 149.20(13) 2_676 2_666
O1 Zn1 O3 91.28(13) . 2_666
O2 Zn1 N1 89.64(13) 2_676 .
O1 Zn1 N1 92.54(13) . .
O3 Zn1 N1 93.44(13) 2_666 .
O2 Zn1 N2 88.65(13) 2_676 1_556
O1 Zn1 N2 86.57(13) . 1_556
O3 Zn1 N2 89.05(13) 2_666 1_556
N1 Zn1 N2 177.38(14) . 1_556
O2 Zn1 O4 90.45(12) 2_676 2_666
O1 Zn1 O4 149.83(13) . 2_666
O3 Zn1 O4 58.81(12) 2_666 2_666
N1 Zn1 O4 93.08(14) . 2_666
N2 Zn1 O4 88.92(14) 1_556 2_666
O2 Zn1 C8 119.59(15) 2_676 2_666
O1 Zn1 C8 120.61(15) . 2_666
O3 Zn1 C8 29.61(14) 2_666 2_666
N1 Zn1 C8 95.38(15) . 2_666
N2 Zn1 C8 87.19(15) 1_556 2_666
O4 Zn1 C8 29.28(14) 2_666 2_666
C7 O1 Zn1 161.2(3) . .
C7 O2 Zn1 119.1(3) . 2_676
C8 O3 Zn1 93.4(3) . 2_666
C8 O4 Zn1 85.7(3) . 2_666
C12 N1 C16 116.4(4) . .
C12 N1 Zn1 123.4(3) . .
C16 N1 Zn1 120.1(3) . .
C19 N2 C20 116.7(4) . .
C19 N2 Zn1 120.7(3) . 1_554
C20 N2 Zn1 122.5(3) . 1_554
C6 C1 C2 119.7(6) . .
C6 C1 C6' 25.2(4) . .
C2 C1 C6' 119.5(6) . .
C6 C1 C7 117.6(5) . .
C2 C1 C7 121.3(4) . .
C6' C1 C7 117.5(6) . .
C1 C2 C3 119.8(6) . .
C1 C2 C3' 120.3(6) . .
C3 C2 C3' 16.2(6) . .
O1 C7 O2 124.4(4) . .
O1 C7 C1 117.5(4) . .
O2 C7 C1 118.1(4) . .
O4 C8 O3 121.7(4) . .
O4 C8 C3 120.4(6) . .
O3 C8 C3 117.1(6) . .
O4 C8 C3' 120.2(6) . .
O3 C8 C3' 117.8(6) . .
C3 C8 C3' 15.0(6) . .
O4 C8 Zn1 65.0(3) . 2_666
O3 C8 Zn1 57.0(2) . 2_666
C3 C8 Zn1 164.7(6) . 2_666
C3' C8 Zn1 174.7(5) . 2_666
N1 C12 C13 123.7(4) . .
C12 C13 C14 120.7(4) . .
C13 C14 C15 115.5(4) . .
C13 C14 C17 122.5(4) . .
C15 C14 C17 122.1(4) . .
C16 C15 C14 120.1(4) . .
N1 C16 C15 123.6(4) . .
C18 C17 C21 115.4(4) . .
C18 C17 C14 121.2(4) . .
C21 C17 C14 123.5(4) . .
C17 C18 C19 121.3(5) . .
N2 C19 C18 123.1(4) . .
N2 C20 C21 122.8(5) . .
C20 C21 C17 120.7(4) . .
C5 O5 C9 119.1(9) . .
O5 C5 C4 116.0(9) . .
O5 C5 C6 124.7(9) . .
C4 C5 C6 119.2(9) . .
C4 C3 C2 119.1(8) . .
C4 C3 C8 120.0(9) . .
C2 C3 C8 119.9(8) . .
C3 C4 C5 121.0(10) . .
C1 C6 C5 119.6(8) . .
C10 C9 O5 103.7(11) . .
C11 C10 C9 177(2) . .
C5' O5' C9' 119.5(8) . .
O5' C9' C10' 104.3(9) . .
C4' C3' C2 120.0(8) . .
C4' C3' C8 119.3(9) . .
C2 C3' C8 119.3(8) . .
C5' C4' C3' 120.6(9) . .
O5' C5' C4' 115.8(9) . .
O5' C5' C6' 123.4(9) . .
C4' C5' C6' 120.7(9) . .
C5' C6' C1 118.2(8) . .
C11' C10' C9' 171.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.034(3) 2_676
Zn1 O1 2.064(3) .
Zn1 O3 2.135(3) 2_666
Zn1 N1 2.142(4) .
Zn1 N2 2.151(4) 1_556
Zn1 O4 2.311(3) 2_666
Zn1 C8 2.542(5) 2_666
O1 C7 1.249(5) .
O2 C7 1.263(5) .
O2 Zn1 2.034(3) 2_676
O3 C8 1.258(6) .
O3 Zn1 2.135(3) 2_666
O4 C8 1.247(6) .
O4 Zn1 2.311(3) 2_666
N1 C12 1.338(5) .
N1 C16 1.347(6) .
N2 C19 1.332(6) .
N2 C20 1.358(6) .
N2 Zn1 2.151(4) 1_554
C1 C6 1.406(10) .
C1 C2 1.381(7) .
C1 C6' 1.445(11) .
C1 C7 1.503(6) .
C2 C3 1.411(12) .
C2 C3' 1.404(12) .
C8 C3 1.507(10) .
C8 C3' 1.524(10) .
C8 Zn1 2.542(5) 2_666
C12 C13 1.371(6) .
C13 C14 1.396(6) .
C14 C15 1.408(6) .
C14 C17 1.471(7) .
C15 C16 1.373(7) .
C17 C18 1.378(6) .
C17 C21 1.405(7) .
C18 C19 1.384(7) .
C20 C21 1.376(7) .
O5 C5 1.368(12) .
O5 C9 1.494(15) .
C5 C4 1.388(14) .
C5 C6 1.393(14) .
C3 C4 1.383(15) .
C9 C10 1.567(16) .
C10 C11 1.194(15) .
O5' C5' 1.368(12) .
O5' C9' 1.419(13) .
C9' C10' 1.572(14) .
C3' C4' 1.397(15) .
C4' C5' 1.373(14) .
C5' C6' 1.408(13) .
C10' C11' 1.127(16) .
