#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209091.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_7209091
loop_
_publ_author_name
'Ma, Jie'
'Chen, Lian'
'Wu, Ming-Yan'
'Zhang, Shu-Quan'
'Xiong, Ke-Cai'
'Han, Dong'
'Jiang, Fei-Long'
'Hong, Mao-Chun'
_publ_section_title
;
 Auxiliary ligand-directed and counter anion-templated effects on
 coordination networks based on semirigid 2-aminodiacetic terephthalic
 acid ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              911
_journal_paper_doi               10.1039/c2ce26553b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C27 H19 N4 O10 Zn3'
_chemical_formula_sum            'C27 H19 N4 O10 Zn3'
_chemical_formula_weight         755.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 103.367(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7991(12)
_cell_length_b                   11.4257(6)
_cell_length_c                   18.7582(12)
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      2.2216
_cell_volume                     3294.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25232
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0369
_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)+(0.0917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                6504
_reflns_number_total             7508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26553b.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7209091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.578982(19) 0.68356(3) 0.193965(16) 0.01949(10) Uani 1 1 d .
Zn2 Zn 0.773749(19) 0.80838(3) 0.170126(16) 0.01894(10) Uani 1 1 d .
Zn3 Zn 0.582956(18) 1.09088(3) -0.000345(15) 0.01840(10) Uani 1 1 d .
O2 O 0.4350(2) 1.0683(3) 0.15127(14) 0.0582(8) Uani 1 1 d .
O3 O 0.51453(13) 1.20479(16) -0.07389(10) 0.0240(4) Uani 1 1 d .
O4 O 0.45451(13) 1.38014(17) -0.09296(10) 0.0265(4) Uani 1 1 d .
O5 O 0.64041(12) 1.01903(16) 0.09969(10) 0.0233(4) Uani 1 1 d .
O6 O 0.77018(12) 0.99103(17) 0.17200(10) 0.0232(4) Uani 1 1 d .
O7 O 0.87804(13) 1.55106(18) 0.24218(11) 0.0286(4) Uani 1 1 d .
O8 O 0.76215(13) 1.62597(17) 0.16366(11) 0.0279(4) Uani 1 1 d .
O10 O 0.69669(15) 0.79786(19) 0.06180(11) 0.0313(5) Uani 1 1 d .
N1 N 0.58381(14) 1.25067(19) 0.07509(11) 0.0181(4) Uani 1 1 d .
N2 N 1.29582(16) 0.8878(2) 0.03091(13) 0.0271(5) Uani 1 1 d .
N3 N 0.89142(15) 0.8248(2) 0.13143(14) 0.0265(5) Uani 1 1 d .
N4 N 0.46241(16) 0.7020(2) 0.22267(14) 0.0279(5) Uani 1 1 d .
C1 C 0.71241(16) 1.0564(2) 0.13721(12) 0.0167(5) Uani 1 1 d .
C2 C 0.73172(17) 1.1861(2) 0.14186(14) 0.0174(5) Uani 1 1 d .
C3 C 0.81675(18) 1.2161(2) 0.17775(15) 0.0244(6) Uani 1 1 d .
H3 H 0.8579 1.1553 0.1932 0.029 Uiso 1 1 calc R
C4 C 0.84304(18) 1.3309(2) 0.19149(16) 0.0251(6) Uani 1 1 d .
H4 H 0.9012 1.3488 0.2161 0.030 Uiso 1 1 calc R
C5 C 0.78297(17) 1.4194(2) 0.16865(13) 0.0192(5) Uani 1 1 d .
C6 C 0.69947(17) 1.3932(2) 0.12995(13) 0.0181(5) Uani 1 1 d .
H6 H 0.6596 1.4550 0.1133 0.022 Uiso 1 1 calc R
C7 C 0.67270(16) 1.2778(2) 0.11497(12) 0.0164(5) Uani 1 1 d .
C8 C 0.80908(16) 1.5427(2) 0.19198(13) 0.0181(5) Uani 1 1 d .
C9 C 0.53107(18) 1.2132(3) 0.12761(15) 0.0254(6) Uani 1 1 d .
H9A H 0.4952 1.2806 0.1361 0.031 Uiso 1 1 calc R
H9B H 0.5715 1.1946 0.1750 0.031 Uiso 1 1 calc R
C10 C 0.47107(18) 1.1088(2) 0.10530(15) 0.0244(6) Uani 1 1 d .
C11 C 0.54125(19) 1.3457(2) 0.02571(15) 0.0274(6) Uani 1 1 d .
C12 C 0.50007(17) 1.3052(2) -0.05164(15) 0.0204(5) Uani 1 1 d .
C13 C 1.2611(2) 0.7831(3) 0.03943(18) 0.0337(7) Uani 1 1 d .
H13 H 1.2941 0.7154 0.0343 0.040 Uiso 1 1 calc R
C14 C 1.1818(2) 0.7674(3) 0.05493(18) 0.0366(7) Uani 1 1 d .
H14 H 1.1603 0.6908 0.0597 0.044 Uiso 1 1 calc R
C15 C 1.1322(2) 0.8662(3) 0.06372(17) 0.0342(7) Uani 1 1 d .
C16 C 1.1674(2) 0.9737(3) 0.0553(2) 0.0456(9) Uani 1 1 d .
H16 H 1.1362 1.0429 0.0609 0.055 Uiso 1 1 calc R
C17 C 1.2476(2) 0.9815(3) 0.03882(19) 0.0388(8) Uani 1 1 d .
H17 H 1.2700 1.0571 0.0327 0.047 Uiso 1 1 calc R
C18 C 1.04709(19) 0.8531(3) 0.08440(18) 0.0334(7) Uani 1 1 d .
C19 C 0.9946(2) 0.7559(4) 0.0651(2) 0.0526(10) Uani 1 1 d .
H19 H 1.0105 0.6966 0.0352 0.063 Uiso 1 1 calc R
C20 C 0.9182(2) 0.7454(3) 0.0899(2) 0.0459(9) Uani 1 1 d .
H20 H 0.8835 0.6775 0.0764 0.055 Uiso 1 1 calc R
C21 C 0.9421(2) 0.9202(3) 0.1479(2) 0.0426(8) Uani 1 1 d .
H21 H 0.9242 0.9793 0.1769 0.051 Uiso 1 1 calc R
C22 C 1.0180(2) 0.9376(3) 0.1255(2) 0.0436(8) Uani 1 1 d .
H22 H 1.0504 1.0076 0.1383 0.052 Uiso 1 1 calc R
C23 C 0.4144(2) 0.8002(3) 0.21059(17) 0.0300(6) Uani 1 1 d .
H23 H 0.4387 0.8678 0.1937 0.036 Uiso 1 1 calc R
C24 C 0.3320(2) 0.8065(3) 0.22169(18) 0.0324(7) Uani 1 1 d .
H24 H 0.3003 0.8778 0.2132 0.039 Uiso 1 1 calc R
C25 C 0.29515(19) 0.7085(3) 0.24533(18) 0.0343(7) Uani 1 1 d .
C26 C 0.3453(2) 0.6075(4) 0.2594(3) 0.0575(12) Uani 1 1 d .
H26 H 0.3212 0.5383 0.2746 0.069 Uiso 1 1 calc R
C27 C 0.42860(8) 0.60713(10) 0.25147(7) 0.0496(10) Uani 1 1 d .
H27 H 0.4640 0.5402 0.2661 0.060 Uiso 1 1 calc R
H11A H 0.4993 1.3794 0.0519 0.060 Uiso 1 1 d R
H11B H 0.5819 1.4016 0.0243 0.060 Uiso 1 1 d R
O9 O 0.66100(8) 0.81008(10) 0.21680(7) 0.0185(4) Uani 1 1 d R
O1 O 0.46111(8) 1.07168(10) 0.03900(7) 0.0206(4) Uani 1 1 d 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
O9 Zn1 O7 108.99(7) . 2_645
O9 Zn1 O4 120.39(8) . 3_675
O7 Zn1 O4 106.24(8) 2_645 3_675
O9 Zn1 N4 117.73(8) . .
O7 Zn1 N4 97.18(9) 2_645 .
O4 Zn1 N4 103.39(10) 3_675 .
O6 Zn2 O8 173.55(8) . 1_545
O6 Zn2 O10 93.51(8) . .
O8 Zn2 O10 82.22(8) 1_545 .
O6 Zn2 O9 89.02(6) . 2_655
O8 Zn2 O9 94.72(6) 1_545 2_655
O10 Zn2 O9 173.37(7) . 2_655
O6 Zn2 N3 86.99(9) . .
O8 Zn2 N3 97.92(9) 1_545 .
O10 Zn2 N3 91.78(9) . .
O9 Zn2 N3 94.47(8) 2_655 .
O6 Zn2 O9 87.49(6) . .
O8 Zn2 O9 87.88(7) 1_545 .
O10 Zn2 O9 92.55(7) . .
O9 Zn2 O9 81.44(5) 2_655 .
N3 Zn2 O9 173.18(7) . .
O3 Zn3 O1 104.91(6) . 3_675
O3 Zn3 O5 159.11(8) . .
O1 Zn3 O5 90.18(6) 3_675 .
O3 Zn3 N2 96.60(9) . 3_775
O1 Zn3 N2 105.05(8) 3_675 3_775
O5 Zn3 N2 93.23(9) . 3_775
O3 Zn3 O1 85.56(7) . .
O1 Zn3 O1 77.27(5) 3_675 .
O5 Zn3 O1 83.76(6) . .
N2 Zn3 O1 176.24(7) 3_775 .
O3 Zn3 N1 80.52(7) . .
O1 Zn3 N1 152.18(7) 3_675 .
O5 Zn3 N1 79.49(7) . .
N2 Zn3 N1 101.30(9) 3_775 .
O1 Zn3 N1 75.98(6) . .
C12 O3 Zn3 118.05(17) . .
C12 O4 Zn1 109.03(17) . 3_675
C1 O5 Zn3 121.52(16) . .
C1 O6 Zn2 127.74(16) . .
C8 O7 Zn1 129.13(18) . 2_665
C8 O8 Zn2 134.38(18) . 1_565
C7 N1 C11 114.0(2) . .
C7 N1 C9 109.85(19) . .
C11 N1 C9 112.4(2) . .
C7 N1 Zn3 110.49(15) . .
C11 N1 Zn3 104.99(15) . .
C9 N1 Zn3 104.64(15) . .
C13 N2 C17 116.1(3) . .
C13 N2 Zn3 123.4(2) . 3_775
C17 N2 Zn3 120.4(2) . 3_775
C20 N3 C21 115.8(3) . .
C20 N3 Zn2 123.7(2) . .
C21 N3 Zn2 120.4(2) . .
C23 N4 C27 118.0(2) . .
C23 N4 Zn1 123.3(2) . .
C27 N4 Zn1 118.55(16) . .
O6 C1 O5 123.1(2) . .
O6 C1 C2 116.5(2) . .
O5 C1 C2 120.5(2) . .
C3 C2 C7 118.0(2) . .
C3 C2 C1 115.3(2) . .
C7 C2 C1 126.7(2) . .
C4 C3 C2 122.4(3) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 118.7(2) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 120.4(2) . .
C6 C5 C8 121.3(2) . .
C4 C5 C8 118.1(2) . .
C5 C6 C7 121.3(2) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C2 119.0(2) . .
C6 C7 N1 121.0(2) . .
C2 C7 N1 120.0(2) . .
O8 C8 O7 125.7(2) . .
O8 C8 C5 119.6(2) . .
O7 C8 C5 114.7(2) . .
N1 C9 C10 116.8(2) . .
N1 C9 H9A 108.1 . .
C10 C9 H9A 108.1 . .
N1 C9 H9B 108.1 . .
C10 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
O2 C10 O1 125.5(3) . .
O2 C10 C9 117.6(3) . .
O1 C10 C9 116.9(2) . .
N1 C11 C12 113.9(2) . .
N1 C11 H11A 103.5 . .
C12 C11 H11A 113.9 . .
N1 C11 H11B 108.1 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 107.4 . .
O3 C12 O4 122.4(2) . .
O3 C12 C11 121.6(2) . .
O4 C12 C11 116.0(2) . .
N2 C13 C14 124.4(3) . .
N2 C13 H13 117.8 . .
C14 C13 H13 117.8 . .
C13 C14 C15 118.9(3) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 117.0(3) . .
C16 C15 C18 122.2(3) . .
C14 C15 C18 120.7(3) . .
C15 C16 C17 120.2(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
N2 C17 C16 123.4(3) . .
N2 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C22 C18 C19 116.8(3) . .
C22 C18 C15 120.8(3) . .
C19 C18 C15 122.3(3) . .
C18 C19 C20 119.6(3) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N3 C20 C19 123.7(3) . .
N3 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
N3 C21 C22 124.2(3) . .
N3 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C21 C22 C18 119.8(3) . .
C21 C22 H22 120.1 . .
C18 C22 H22 120.1 . .
N4 C23 C24 122.6(3) . .
N4 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 118.0(3) . .
C24 C25 C25 121.9(2) . 2
C26 C25 C25 120.1(2) . 2
C27 C26 C25 120.4(3) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 N4 121.0(2) . .
C26 C27 H27 119.5 . .
N4 C27 H27 119.5 . .
Zn1 O9 Zn2 111.14(6) . 2_655
Zn1 O9 Zn2 118.67(6) . .
Zn2 O9 Zn2 98.55(5) 2_655 .
C10 O1 Zn3 126.39(15) . 3_675
C10 O1 Zn3 111.44(14) . .
Zn3 O1 Zn3 102.73(5) 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.9224(12) .
Zn1 O7 1.9523(19) 2_645
Zn1 O4 1.9839(19) 3_675
Zn1 N4 2.046(2) .
Zn2 O6 2.0881(19) .
Zn2 O8 2.093(2) 1_545
Zn2 O10 2.117(2) .
Zn2 O9 2.1333(13) 2_655
Zn2 N3 2.155(2) .
Zn2 O9 2.1590(13) .
Zn3 O3 2.0189(19) .
Zn3 O1 2.0560(12) 3_675
Zn3 O5 2.0571(18) .
Zn3 N2 2.136(2) 3_775
Zn3 O1 2.2261(13) .
Zn3 N1 2.308(2) .
O2 C10 1.229(4) .
O3 C12 1.260(3) .
O4 C12 1.262(3) .
O4 Zn1 1.9839(19) 3_675
O5 C1 1.266(3) .
O6 C1 1.242(3) .
O7 C8 1.268(3) .
O7 Zn1 1.9523(19) 2_665
O8 C8 1.247(3) .
O8 Zn2 2.093(2) 1_565
N1 C7 1.464(3) .
N1 C11 1.484(3) .
N1 C9 1.493(4) .
N2 C13 1.341(4) .
N2 C17 1.342(4) .
N2 Zn3 2.136(2) 3_775
N3 C20 1.327(4) .
N3 C21 1.345(4) .
N4 C23 1.343(4) .
N4 C27 1.373(3) .
C1 C2 1.511(3) .
C2 C3 1.399(4) .
C2 C7 1.416(3) .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.386(4) .
C4 H4 0.9500 .
C5 C6 1.384(4) .
C5 C8 1.504(3) .
C6 C7 1.392(3) .
C6 H6 0.9500 .
C9 C10 1.521(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O1 1.289(3) .
C11 C12 1.518(4) .
C11 H11A 0.9890 .
C11 H11B 0.9106 .
C13 C14 1.363(4) .
C13 H13 0.9500 .
C14 C15 1.406(5) .
C14 H14 0.9500 .
C15 C16 1.372(5) .
C15 C18 1.491(4) .
C16 C17 1.375(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C22 1.378(5) .
C18 C19 1.384(5) .
C19 C20 1.396(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.375(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.368(4) .
C23 H23 0.9500 .
C24 C25 1.382(5) .
C24 H24 0.9500 .
C25 C26 1.390(5) .
C25 C25 1.477(6) 2
C26 C27 1.358(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
O9 Zn2 2.1333(13) 2_655
O1 Zn3 2.0560(12) 3_675
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 0.227 0.500 0.227 850.4 6.6
