#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207010.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_7207010
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         'C34 H24 N2 O11 Zn2'
_chemical_formula_sum            'C34 H24 N2 O11 Zn2'
_chemical_formula_weight         767.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.954(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.236(5)
_cell_length_b                   13.873(5)
_cell_length_c                   15.344(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3048.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8663
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_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          0.1199
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2394
_reflns_number_total             3279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05810j.txt
_cod_data_source_block           804836
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.33302(3) 0.15132(3) 0.03487(3) 0.03336(16) Uani 1 1 d .
O1 O 0.35246(19) 0.0192(2) 0.1598(2) 0.0583(8) Uani 1 1 d .
O2 O 0.2326(2) 0.0673(2) 0.04130(19) 0.0591(8) Uani 1 1 d .
O3 O 0.28639(17) -0.18300(19) 0.40133(16) 0.0430(6) Uani 1 1 d .
O7 O 0.14527(16) -0.24837(18) 0.36851(17) 0.0438(6) Uani 1 1 d .
O8 O 0.8074(2) 0.1478(3) 0.1818(2) 0.0786(12) Uani 1 1 d .
N1 N 0.4667(2) 0.1262(2) 0.0438(2) 0.0365(6) Uani 1 1 d .
C1 C 0.4991(3) 0.1425(3) -0.0262(3) 0.0489(10) Uani 1 1 d .
H1 H 0.4565 0.1548 -0.0850 0.059 Uiso 1 1 calc R
C2 C 0.5927(3) 0.1416(3) -0.0142(3) 0.0574(12) Uani 1 1 d .
H2 H 0.6124 0.1518 -0.0645 0.069 Uiso 1 1 calc R
C3 C 0.6241(3) 0.1059(3) 0.1430(3) 0.0494(9) Uani 1 1 d .
H3 H 0.6654 0.0926 0.2022 0.059 Uiso 1 1 calc R
C4 C 0.5299(3) 0.1060(3) 0.1261(3) 0.0459(9) Uani 1 1 d .
H4 H 0.5089 0.0912 0.1748 0.055 Uiso 1 1 calc R
C5 C 0.6573(3) 0.1254(3) 0.0728(3) 0.0484(9) Uani 1 1 d .
C6 C 0.9033(3) 0.1460(3) 0.2117(3) 0.0594(12) Uani 1 1 d .
C7 C 0.9452(3) 0.1461(4) 0.3050(4) 0.0840(19) Uani 1 1 d .
H7 H 0.9093 0.1468 0.3433 0.101 Uiso 1 1 calc R
C8 C 0.9564(3) 0.1453(4) 0.1560(4) 0.0859(19) Uani 1 1 d .
H8 H 0.9277 0.1442 0.0919 0.103 Uiso 1 1 calc R
C11 C 0.7608(3) 0.1287(4) 0.0892(3) 0.0688(14) Uani 1 1 d .
H11A H 0.7813 0.0674 0.0725 0.083 Uiso 1 1 calc R
H11B H 0.7742 0.1786 0.0512 0.083 Uiso 1 1 calc R
C19 C 0.2042(3) -0.0485(3) 0.1418(2) 0.0407(8) Uani 1 1 d .
C20 C 0.2344(2) -0.0956(2) 0.2265(2) 0.0375(8) Uani 1 1 d .
H20 H 0.2961 -0.0889 0.2653 0.045 Uiso 1 1 calc R
C21 C 0.1130(3) -0.0601(3) 0.0834(3) 0.0502(10) Uani 1 1 d .
H21 H 0.0920 -0.0273 0.0272 0.060 Uiso 1 1 calc R
C22 C 0.0524(3) -0.1203(3) 0.1082(3) 0.0581(11) Uani 1 1 d .
H22 H -0.0082 -0.1298 0.0677 0.070 Uiso 1 1 calc R
C23 C 0.0827(3) -0.1657(3) 0.1929(3) 0.0469(9) Uani 1 1 d .
H23 H 0.0420 -0.2056 0.2096 0.056 Uiso 1 1 calc R
C24 C 0.1739(2) -0.1526(2) 0.2543(2) 0.0361(8) Uani 1 1 d .
C25 C 0.2044(2) -0.1980(2) 0.3476(2) 0.0341(7) Uani 1 1 d .
C26 C 0.2691(3) 0.0164(3) 0.1142(3) 0.0444(9) Uani 1 1 d .
O2W O 0.0000 0.3858(8) 0.2500 0.210(5) Uani 1 2 d S
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 O7 108.40(12) . 4
O2 Zn1 O3 100.05(11) . 6
O7 Zn1 O3 122.01(11) 4 6
O2 Zn1 N1 132.97(13) . .
O7 Zn1 N1 99.41(11) 4 .
O3 Zn1 N1 96.07(11) 6 .
O2 Zn1 C26 28.40(12) . .
O7 Zn1 C26 98.60(11) 4 .
O3 Zn1 C26 125.94(12) 6 .
N1 Zn1 C26 111.95(13) . .
O2 Zn1 O1 55.59(11) . .
O7 Zn1 O1 89.74(11) 4 .
O3 Zn1 O1 146.44(10) 6 .
N1 Zn1 O1 88.29(10) . .
C26 Zn1 O1 27.26(10) . .
C26 O1 Zn1 76.5(2) . .
C26 O2 Zn1 105.1(2) . .
C25 O3 Zn1 129.9(2) . 6_556
C25 O7 Zn1 128.9(2) . 4_545
C11 O8 C6 117.0(4) . .
C4 N1 C1 116.8(3) . .
C4 N1 Zn1 119.0(2) . .
C1 N1 Zn1 123.5(2) . .
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C5 C2 C1 119.7(4) . .
C5 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C5 C3 C4 119.9(4) . .
C5 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
N1 C4 C3 123.5(3) . .
N1 C4 H4 118.3 . .
C3 C4 H4 118.3 . .
C3 C5 C2 117.5(4) . .
C3 C5 C11 121.5(4) . .
C2 C5 C11 121.0(4) . .
C8 C6 C7 119.8(4) . .
C8 C6 O8 125.6(4) . .
C7 C6 O8 114.6(4) . .
C6 C7 C8 119.8(5) . 2_755
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 2_755 .
C6 C8 C7 120.4(5) . 2_755
C6 C8 H8 119.8 . .
C7 C8 H8 119.8 2_755 .
O8 C11 C5 108.5(4) . .
O8 C11 H11A 110.0 . .
C5 C11 H11A 110.0 . .
O8 C11 H11B 110.0 . .
C5 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C20 C19 C21 119.5(3) . .
C20 C19 C26 120.5(3) . .
C21 C19 C26 120.0(3) . .
C19 C20 C24 121.0(3) . .
C19 C20 H20 119.5 . .
C24 C20 H20 119.5 . .
C22 C21 C19 120.4(4) . .
C22 C21 H21 119.8 . .
C19 C21 H21 119.8 . .
C23 C22 C21 119.6(4) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 120.8(3) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C20 C24 C23 118.6(3) . .
C20 C24 C25 121.1(3) . .
C23 C24 C25 120.3(3) . .
O3 C25 O7 124.0(3) . .
O3 C25 C24 118.3(3) . .
O7 C25 C24 117.6(3) . .
O1 C26 O2 122.6(4) . .
O1 C26 C19 120.9(4) . .
O2 C26 C19 116.5(3) . .
O1 C26 Zn1 76.3(2) . .
O2 C26 Zn1 46.54(18) . .
C19 C26 Zn1 162.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.952(3) .
Zn1 O7 1.977(2) 4
Zn1 O3 1.976(2) 6
Zn1 N1 2.025(3) .
Zn1 C26 2.597(4) .
Zn1 O1 2.595(3) .
O1 C26 1.223(5) .
O2 C26 1.279(5) .
O3 C25 1.257(4) .
O3 Zn1 1.976(2) 6_556
O7 C25 1.264(4) .
O7 Zn1 1.977(2) 4_545
O8 C11 1.380(5) .
O8 C6 1.375(5) .
N1 C4 1.331(4) .
N1 C1 1.344(5) .
C1 C2 1.375(5) .
C1 H1 0.9300 .
C2 C5 1.380(5) .
C2 H2 0.9300 .
C3 C5 1.365(5) .
C3 C4 1.369(5) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C11 1.511(5) .
C6 C8 1.363(7) .
C6 C7 1.355(7) .
C7 C8 1.411(7) 2_755
C7 H7 0.9300 .
C8 C7 1.411(7) 2_755
C8 H8 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C19 C20 1.385(5) .
C19 C21 1.382(5) .
C19 C26 1.502(5) .
C20 C24 1.386(4) .
C20 H20 0.9300 .
C21 C22 1.391(5) .
C21 H21 0.9300 .
C22 C23 1.375(5) .
C22 H22 0.9300 .
C23 C24 1.401(5) .
C23 H23 0.9300 .
C24 C25 1.486(5) .
