#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207009.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_7207009
loop_
_publ_author_name
'Li, Lian-Jie'
'Qin, Chao'
'Wang, Xin-Long'
'Wang, Shuang'
'Zhao, Liang'
'Yang, Guang-Sheng'
'Wang, Hai-Ning'
'Yuan, Gang'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 pH variation induced construction of a series of entangled frameworks
 based on bi- and tri-metallic cores as nodes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              124
_journal_paper_doi               10.1039/c1ce05810j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C42 H28 N2 O14 Zn3'
_chemical_formula_sum            'C42 H28 N2 O14 Zn3'
_chemical_formula_weight         980.77
_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                94.601(5)
_cell_angle_beta                 113.788(5)
_cell_angle_gamma                110.685(5)
_cell_formula_units_Z            1
_cell_length_a                   10.253(5)
_cell_length_b                   10.665(5)
_cell_length_c                   10.740(5)
_cell_measurement_temperature    293(2)
_cell_volume                     970.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.890
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5913
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0297
_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)+(0.0480P)²+0.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3522
_reflns_number_total             4307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05810j.txt
_cod_data_source_block           804835
_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_sg_symbol_H-M      P-1
_cod_database_code               7207009
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
Zn1 Zn 0.0000 0.5000 0.0000 0.02268(10) Uani 1 2 d S
Zn2 Zn -0.38658(3) 0.25312(3) -0.06642(3) 0.02542(9) Uani 1 1 d .
O1 O -0.4079(2) 0.3800(2) -0.18427(19) 0.0366(4) Uani 1 1 d .
O4 O -0.3271(2) 0.0981(2) -0.0866(2) 0.0396(5) Uani 1 1 d .
O2 O -0.1776(2) 0.50850(18) -0.17747(18) 0.0320(4) Uani 1 1 d .
O3 O -0.1205(2) 0.28507(18) -0.0473(2) 0.0411(5) Uani 1 1 d .
O7 O -1.1828(2) 0.0670(2) -0.3745(2) 0.0495(6) Uani 1 1 d .
C2 C -0.4145(3) 0.4831(2) -0.3690(2) 0.0272(5) Uani 1 1 d .
C14 C -0.1843(3) 0.1589(3) -0.0571(3) 0.0303(5) Uani 1 1 d .
O6 O -0.2908(2) 0.3291(2) 0.13446(19) 0.0424(5) Uani 1 1 d .
C15 C -0.0889(3) 0.0762(3) -0.0295(3) 0.0278(5) Uani 1 1 d .
O5 O -0.1038(2) 0.51846(19) 0.13498(18) 0.0346(4) Uani 1 1 d .
C17 C 0.1631(3) 0.0678(3) 0.0717(3) 0.0323(6) Uani 1 1 d .
H17 H 0.2723 0.1132 0.1196 0.039 Uiso 1 1 calc R
C3 C -0.5747(3) 0.4411(3) -0.4238(3) 0.0352(6) Uani 1 1 d .
H3 H -0.6257 0.4012 -0.3728 0.042 Uiso 1 1 calc R
C9 C -0.7066(3) 0.0131(3) -0.2052(3) 0.0367(6) Uani 1 1 d .
H9 H -0.6519 -0.0421 -0.1930 0.044 Uiso 1 1 calc R
C12 C -1.4531(3) -0.1024(3) -0.5250(3) 0.0416(7) Uani 1 1 d .
H12 H -1.4219 -0.1712 -0.5416 0.050 Uiso 1 1 calc R
C11 C -1.3430(3) 0.0277(3) -0.4399(3) 0.0334(6) Uani 1 1 d .
N1 N -0.6256(2) 0.1510(2) -0.1477(2) 0.0316(5) Uani 1 1 d .
C7 C -0.9525(3) 0.0309(3) -0.2995(3) 0.0296(5) Uani 1 1 d .
C13 C -1.6113(3) -0.1296(3) -0.5857(3) 0.0409(7) Uani 1 1 d .
H13 H -1.6866 -0.2170 -0.6439 0.049 Uiso 1 1 calc R
C21 C -0.0565(3) 0.4085(3) 0.5693(3) 0.0331(6) Uani 1 1 d .
H21 H -0.0945 0.3467 0.6159 0.040 Uiso 1 1 calc R
C4 C -0.6609(3) 0.4578(3) -0.5548(3) 0.0333(6) Uani 1 1 d .
H4 H -0.7688 0.4294 -0.5910 0.040 Uiso 1 1 calc R
C20 C -0.1371(3) 0.3803(3) 0.4246(3) 0.0342(6) Uani 1 1 d .
H20 H -0.2294 0.2997 0.3740 0.041 Uiso 1 1 calc R
C8 C -0.8680(3) -0.0486(3) -0.2813(3) 0.0396(7) Uani 1 1 d .
H8 H -0.9206 -0.1440 -0.3207 0.048 Uiso 1 1 calc R
C10 C -1.1288(3) -0.0355(3) -0.3830(3) 0.0352(6) Uani 1 1 d .
H10A H -1.1601 -0.0751 -0.4806 0.042 Uiso 1 1 calc R
H10B H -1.1735 -0.1092 -0.3452 0.042 Uiso 1 1 calc R
C19 C -0.0807(3) 0.4719(3) 0.3544(2) 0.0286(5) Uani 1 1 d .
C5 C -0.7082(3) 0.2268(3) -0.1637(3) 0.0373(6) Uani 1 1 d .
H5 H -0.6536 0.3220 -0.1228 0.045 Uiso 1 1 calc R
C16 C 0.0742(3) 0.1434(3) 0.0424(3) 0.0333(6) Uani 1 1 d .
H16 H 0.1238 0.2399 0.0709 0.040 Uiso 1 1 calc R
C1 C -0.3231(3) 0.4572(2) -0.2312(2) 0.0263(5) Uani 1 1 d .
C18 C -0.1634(3) 0.4393(3) 0.1956(3) 0.0303(5) Uani 1 1 d .
C6 C -0.8691(3) 0.1718(3) -0.2371(3) 0.0361(6) Uani 1 1 d .
H6 H -0.9214 0.2287 -0.2448 0.043 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 0.0033 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 180.00(10) . 2_565
O2 Zn1 O3 88.74(7) . 2_565
O2 Zn1 O3 91.26(7) 2_565 2_565
O2 Zn1 O3 91.26(7) . .
O2 Zn1 O3 88.74(7) 2_565 .
O3 Zn1 O3 180.0 2_565 .
O2 Zn1 O5 94.90(8) . .
O2 Zn1 O5 85.10(8) 2_565 .
O3 Zn1 O5 91.67(8) 2_565 .
O3 Zn1 O5 88.33(8) . .
O2 Zn1 O5 85.10(8) . 2_565
O2 Zn1 O5 94.90(8) 2_565 2_565
O3 Zn1 O5 88.33(8) 2_565 2_565
O3 Zn1 O5 91.67(8) . 2_565
O5 Zn1 O5 180.0 . 2_565
O6 Zn2 O1 117.39(9) . .
O6 Zn2 O4 104.45(9) . .
O1 Zn2 O4 128.21(9) . .
O6 Zn2 N1 110.30(9) . .
O1 Zn2 N1 91.31(8) . .
O4 Zn2 N1 101.90(9) . .
O6 Zn2 C14 95.58(9) . .
O1 Zn2 C14 114.32(8) . .
O4 Zn2 C14 28.40(8) . .
N1 Zn2 C14 129.82(9) . .
C1 O1 Zn2 135.59(16) . .
C14 O4 Zn2 103.26(16) . .
C1 O2 Zn1 134.83(16) . .
C14 O3 Zn1 171.89(19) . .
C11 O7 C10 118.0(2) . .
C3 C2 C4 119.6(2) . 2_464
C3 C2 C1 120.5(2) . .
C4 C2 C1 119.9(2) 2_464 .
O3 C14 O4 122.1(2) . .
O3 C14 C15 119.6(2) . .
O4 C14 C15 118.3(2) . .
O3 C14 Zn2 74.53(15) . .
O4 C14 Zn2 48.35(13) . .
C15 C14 Zn2 162.64(18) . .
C18 O6 Zn2 119.98(17) . .
C17 C15 C16 119.9(2) 2 .
C17 C15 C14 120.1(2) 2 .
C16 C15 C14 120.0(2) . .
C18 O5 Zn1 134.45(18) . .
C16 C17 C15 119.8(2) . 2
C16 C17 H17 120.1 . .
C15 C17 H17 120.1 2 .
C2 C3 C4 120.6(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
N1 C9 C8 121.9(2) . .
N1 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C11 C12 C13 119.2(3) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C11 C13 120.6(2) . 2_254
C12 C11 O7 124.4(2) . .
C13 C11 O7 115.0(2) 2_254 .
C5 N1 C9 117.5(2) . .
C5 N1 Zn2 118.16(18) . .
C9 N1 Zn2 123.59(17) . .
C6 C7 C8 117.6(2) . .
C6 C7 C10 121.8(2) . .
C8 C7 C10 120.6(2) . .
C11 C13 C12 120.2(2) 2_254 .
C11 C13 H13 119.9 2_254 .
C12 C13 H13 119.9 . .
C20 C21 C19 120.4(2) . 2_566
C20 C21 H21 119.8 . .
C19 C21 H21 119.8 2_566 .
C2 C4 C3 119.8(2) 2_464 .
C2 C4 H4 120.1 2_464 .
C3 C4 H4 120.1 . .
C21 C20 C19 120.1(2) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C9 C8 C7 120.2(3) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
O7 C10 C7 108.1(2) . .
O7 C10 H10A 110.1 . .
C7 C10 H10A 110.1 . .
O7 C10 H10B 110.1 . .
C7 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
C21 C19 C20 119.5(2) 2_566 .
C21 C19 C18 119.6(2) 2_566 .
C20 C19 C18 120.8(2) . .
N1 C5 C6 123.5(3) . .
N1 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
C17 C16 C15 120.4(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
O2 C1 O1 126.8(2) . .
O2 C1 C2 118.9(2) . .
O1 C1 C2 114.3(2) . .
O5 C18 O6 125.4(2) . .
O5 C18 C19 119.3(2) . .
O6 C18 C19 115.3(2) . .
C5 C6 C7 119.2(2) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0738(17) .
Zn1 O2 2.0738(17) 2_565
Zn1 O3 2.084(2) 2_565
Zn1 O3 2.084(2) .
Zn1 O5 2.150(2) .
Zn1 O5 2.150(2) 2_565
Zn2 O6 1.930(2) .
Zn2 O1 1.9342(18) .
Zn2 O4 1.979(2) .
Zn2 N1 2.047(2) .
Zn2 C14 2.577(3) .
O1 C1 1.265(3) .
O4 C14 1.259(3) .
O2 C1 1.240(3) .
O3 C14 1.245(3) .
O7 C11 1.379(3) .
O7 C10 1.401(3) .
C2 C3 1.380(3) .
C2 C4 1.382(4) 2_464
C2 C1 1.508(3) .
C14 C15 1.496(3) .
O6 C18 1.272(3) .
C15 C17 1.389(4) 2
C15 C16 1.389(3) .
O5 C18 1.247(3) .
C17 C16 1.382(4) .
C17 C15 1.389(4) 2
C17 H17 0.9300 .
C3 C4 1.393(3) .
C3 H3 0.9300 .
C9 N1 1.345(3) .
C9 C8 1.376(4) .
C9 H9 0.9300 .
C12 C11 1.376(4) .
C12 C13 1.387(4) .
C12 H12 0.9300 .
C11 C13 1.376(4) 2_254
N1 C5 1.338(3) .
C7 C6 1.381(4) .
C7 C8 1.384(4) .
C7 C10 1.503(3) .
C13 C11 1.376(4) 2_254
C13 H13 0.9300 .
C21 C20 1.379(3) .
C21 C19 1.383(4) 2_566
C21 H21 0.9300 .
C4 C2 1.382(4) 2_464
C4 H4 0.9300 .
C20 C19 1.388(4) .
C20 H20 0.9300 .
C8 H8 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C19 C21 1.383(4) 2_566
C19 C18 1.510(3) .
C5 C6 1.370(4) .
C5 H5 0.9300 .
C16 H16 0.9300 .
C6 H6 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
O6 Zn2 O1 C1 88.7(3) . .
O4 Zn2 O1 C1 -51.3(3) . .
N1 Zn2 O1 C1 -157.6(3) . .
C14 Zn2 O1 C1 -22.1(3) . .
O6 Zn2 O4 C14 -74.59(18) . .
O1 Zn2 O4 C14 69.25(19) . .
N1 Zn2 O4 C14 170.54(16) . .
O2 Zn1 O2 C1 116(100) 2_565 .
O3 Zn1 O2 C1 -133.5(2) 2_565 .
O3 Zn1 O2 C1 46.5(2) . .
O5 Zn1 O2 C1 -41.9(2) . .
O5 Zn1 O2 C1 138.1(2) 2_565 .
O2 Zn1 O3 C14 -146.2(14) . .
O2 Zn1 O3 C14 33.8(14) 2_565 .
O3 Zn1 O3 C14 119(92) 2_565 .
O5 Zn1 O3 C14 -51.3(14) . .
O5 Zn1 O3 C14 128.7(14) 2_565 .
Zn1 O3 C14 O4 101.9(13) . .
Zn1 O3 C14 C15 -76.4(14) . .
Zn1 O3 C14 Zn2 92.7(14) . .
Zn2 O4 C14 O3 -11.9(3) . .
Zn2 O4 C14 C15 166.37(19) . .
O6 Zn2 C14 O3 -80.16(15) . .
O1 Zn2 C14 O3 43.29(17) . .
O4 Zn2 C14 O3 169.6(3) . .
N1 Zn2 C14 O3 157.47(14) . .
O6 Zn2 C14 O4 110.28(17) . .
O1 Zn2 C14 O4 -126.26(17) . .
N1 Zn2 C14 O4 -12.1(2) . .
O6 Zn2 C14 C15 66.2(6) . .
O1 Zn2 C14 C15 -170.3(6) . .
O4 Zn2 C14 C15 -44.1(6) . .
N1 Zn2 C14 C15 -56.1(6) . .
O1 Zn2 O6 C18 -47.5(2) . .
O4 Zn2 O6 C18 101.0(2) . .
N1 Zn2 O6 C18 -150.2(2) . .
C14 Zn2 O6 C18 73.6(2) . .
O3 C14 C15 C17 -164.6(3) . 2
O4 C14 C15 C17 17.1(4) . 2
Zn2 C14 C15 C17 53.2(7) . 2
O3 C14 C15 C16 17.3(4) . .
O4 C14 C15 C16 -161.0(2) . .
Zn2 C14 C15 C16 -124.8(6) . .
O2 Zn1 O5 C18 112.4(2) . .
O2 Zn1 O5 C18 -67.6(2) 2_565 .
O3 Zn1 O5 C18 -158.7(2) 2_565 .
O3 Zn1 O5 C18 21.3(2) . .
O5 Zn1 O5 C18 -55(100) 2_565 .
C4 C2 C3 C4 -0.1(5) 2_464 .
C1 C2 C3 C4 -176.4(2) . .
C13 C12 C11 C13 0.4(5) . 2_254
C13 C12 C11 O7 -179.7(3) . .
C10 O7 C11 C12 -6.9(4) . .
C10 O7 C11 C13 173.0(3) . 2_254
C8 C9 N1 C5 1.9(4) . .
C8 C9 N1 Zn2 -168.0(2) . .
O6 Zn2 N1 C5 76.1(2) . .
O1 Zn2 N1 C5 -43.9(2) . .
O4 Zn2 N1 C5 -173.5(2) . .
C14 Zn2 N1 C5 -167.61(19) . .
O6 Zn2 N1 C9 -114.1(2) . .
O1 Zn2 N1 C9 125.9(2) . .
O4 Zn2 N1 C9 -3.6(2) . .
C14 Zn2 N1 C9 2.2(3) . .
C11 C12 C13 C11 -0.4(5) . 2_254
C2 C3 C4 C2 0.1(5) . 2_464
C19 C21 C20 C19 0.1(5) 2_566 .
N1 C9 C8 C7 -0.8(5) . .
C6 C7 C8 C9 -0.9(4) . .
C10 C7 C8 C9 179.7(3) . .
C11 O7 C10 C7 -177.7(2) . .
C6 C7 C10 O7 -3.9(4) . .
C8 C7 C10 O7 175.4(3) . .
C21 C20 C19 C21 -0.1(5) . 2_566
C21 C20 C19 C18 177.1(2) . .
C9 N1 C5 C6 -1.3(4) . .
Zn2 N1 C5 C6 169.1(2) . .
C15 C17 C16 C15 -0.2(4) 2 .
C17 C15 C16 C17 0.2(4) 2 .
C14 C15 C16 C17 178.2(2) . .
Zn1 O2 C1 O1 1.1(4) . .
Zn1 O2 C1 C2 -176.97(17) . .
Zn2 O1 C1 O2 -26.1(4) . .
Zn2 O1 C1 C2 152.06(19) . .
C3 C2 C1 O2 -172.7(2) . .
C4 C2 C1 O2 11.0(4) 2_464 .
C3 C2 C1 O1 9.0(4) . .
C4 C2 C1 O1 -167.3(2) 2_464 .
Zn1 O5 C18 O6 -67.0(4) . .
Zn1 O5 C18 C19 112.3(3) . .
Zn2 O6 C18 O5 12.1(4) . .
Zn2 O6 C18 C19 -167.21(17) . .
C21 C19 C18 O5 2.4(4) 2_566 .
C20 C19 C18 O5 -174.8(3) . .
C21 C19 C18 O6 -178.2(3) 2_566 .
C20 C19 C18 O6 4.6(4) . .
N1 C5 C6 C7 -0.4(5) . .
C8 C7 C6 C5 1.5(4) . .
C10 C7 C6 C5 -179.1(3) . .
