#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:17:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209090.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_7209090
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         'C12 H15 N O12 Zn2'
_chemical_formula_sum            'C12 H15 N O12 Zn2'
_chemical_formula_weight         495.99
_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                94.624(4)
_cell_angle_beta                 104.185(3)
_cell_angle_gamma                98.138(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9884(9)
_cell_length_b                   9.3145(9)
_cell_length_c                   9.8343(11)
_cell_measurement_reflns_used    1993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.1515
_cell_volume                     784.49(14)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0493
_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)+(0.0765P)²+2.5372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2446
_reflns_number_total             2708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26553b.txt
_cod_data_source_block           complex1
_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 2.4.2 from
2011-04-26.

'_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_cell_volume        784.48(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209090
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 -0.25852(7) 0.14772(6) 0.96571(6) 0.0237(2) Uani 1 1 d .
O1 O 0.3337(4) 0.8294(4) 0.8414(4) 0.0270(8) Uani 1 1 d .
N1 N 0.2067(5) 0.3641(5) 0.7469(5) 0.0227(9) Uani 1 1 d .
C1 C 0.2807(6) 0.6946(6) 0.8163(5) 0.0230(11) Uani 1 1 d .
O5 O 0.0747(5) 0.3167(5) 0.9601(4) 0.0344(10) Uani 1 1 d .
Zn2 Zn 0.28152(7) 0.45126(6) 0.97955(6) 0.0237(2) Uani 1 1 d .
O2 O 0.2128(4) 0.6328(4) 0.9009(4) 0.0236(8) Uani 1 1 d .
C2 C 0.2924(6) 0.6118(6) 0.6822(5) 0.0205(10) Uani 1 1 d .
O3 O 0.4618(4) 0.3536(4) 0.9614(4) 0.0276(9) Uani 1 1 d .
C3 C 0.3417(7) 0.6979(6) 0.5845(6) 0.0285(12) Uani 1 1 d .
H3 H 0.3729 0.8005 0.6087 0.034 Uiso 1 1 calc R
O4 O 0.5323(4) 0.1744(4) 0.8389(4) 0.0287(9) Uani 1 1 d .
C4 C 0.3446(7) 0.6328(6) 0.4528(6) 0.0272(12) Uani 1 1 d .
H4 H 0.3790 0.6909 0.3878 0.033 Uiso 1 1 calc R
C5 C 0.2977(6) 0.4837(6) 0.4163(5) 0.0217(11) Uani 1 1 d .
O6 O -0.1491(4) 0.2005(4) 0.8150(4) 0.0305(9) Uani 1 1 d .
C6 C 0.2908(6) 0.4134(6) 0.2702(6) 0.0269(12) Uani 1 1 d .
O7 O 0.3175(5) 0.4993(4) 0.1840(4) 0.0336(10) Uani 1 1 d .
C7 C 0.2537(6) 0.3984(6) 0.5139(5) 0.0251(11) Uani 1 1 d .
H7 H 0.2231 0.2959 0.4888 0.030 Uiso 1 1 calc R
O8 O 0.2567(6) 0.2768(4) 0.2462(4) 0.0394(11) Uani 1 1 d .
C8 C 0.2532(6) 0.4601(6) 0.6481(5) 0.0215(11) Uani 1 1 d .
O9 O -0.0477(5) 0.0977(4) 1.0969(4) 0.0342(9) Uani 1 1 d .
C9 C 0.0362(6) 0.3287(7) 0.7135(6) 0.0274(12) Uani 1 1 d .
H9A H -0.0018 0.2513 0.6321 0.033 Uiso 1 1 calc R
H9B H -0.0092 0.4163 0.6864 0.033 Uiso 1 1 calc R
O10 O -0.3399(5) -0.0710(4) 0.9147(5) 0.0329(9) Uani 1 1 d .
C10 C -0.0166(6) 0.2770(6) 0.8393(6) 0.0265(12) Uani 1 1 d .
C11 C 0.2807(6) 0.2294(6) 0.7524(6) 0.0247(11) Uani 1 1 d .
H11A H 0.2918 0.1977 0.6574 0.030 Uiso 1 1 calc R
H11B H 0.2122 0.1498 0.7793 0.030 Uiso 1 1 calc R
C12 C 0.4397(5) 0.2556(5) 0.8577(5) 0.0239(11) Uani 1 1 d .
H9D H 0.0243 0.1709 1.1002 0.029 Uiso 1 1 d R
H9C H 0.0007 0.0270 1.1232 0.029 Uiso 1 1 d R
H10C H -0.3655 -0.1305 0.9692 0.029 Uiso 1 1 d R
H10D H -0.3532 -0.1218 0.8336 0.029 Uiso 1 1 d R
O11 O 0.3189(5) 0.0224(5) 0.4300(5) 0.144(4) Uani 1 1 d RU
O12 O -0.0246(5) 0.0772(5) 1.3826(5) 0.178(5) Uani 1 1 d RU
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'
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'
H H 0.0000 0.0000 '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
O6 Zn1 O10 104.16(17) . .
O6 Zn1 O4 91.19(16) . 1_455
O10 Zn1 O4 85.49(16) . 1_455
O6 Zn1 O9 90.97(16) . .
O10 Zn1 O9 89.06(16) . .
O4 Zn1 O9 174.49(15) 1_455 .
O6 Zn1 O1 159.23(15) . 2_567
O10 Zn1 O1 96.30(16) . 2_567
O4 Zn1 O1 94.01(15) 1_455 2_567
O9 Zn1 O1 85.73(16) . 2_567
O6 Zn1 O2 100.34(15) . 2_567
O10 Zn1 O2 155.45(15) . 2_567
O4 Zn1 O2 95.71(14) 1_455 2_567
O9 Zn1 O2 88.89(15) . 2_567
O1 Zn1 O2 59.15(13) 2_567 2_567
O6 Zn1 C1 130.05(17) . 2_567
O10 Zn1 C1 125.67(17) . 2_567
O4 Zn1 C1 95.50(15) 1_455 2_567
O9 Zn1 C1 86.98(16) . 2_567
O1 Zn1 C1 29.38(16) 2_567 2_567
O2 Zn1 C1 29.78(15) 2_567 2_567
C1 O1 Zn1 93.0(3) . 2_567
C8 N1 C9 110.0(4) . .
C8 N1 C11 112.9(4) . .
C9 N1 C11 111.9(4) . .
C8 N1 Zn2 117.3(3) . .
C9 N1 Zn2 104.7(3) . .
C11 N1 Zn2 99.5(3) . .
O1 C1 O2 119.6(5) . .
O1 C1 C2 118.8(5) . .
O2 C1 C2 121.5(5) . .
O1 C1 Zn1 57.6(3) . 2_567
O2 C1 Zn1 62.0(3) . 2_567
C2 C1 Zn1 175.7(4) . 2_567
C10 O5 Zn2 119.5(4) . .
O7 Zn2 O3 103.74(17) 1_556 .
O7 Zn2 O2 103.34(16) 1_556 .
O3 Zn2 O2 130.16(16) . .
O7 Zn2 O5 93.29(17) 1_556 .
O3 Zn2 O5 116.44(17) . .
O2 Zn2 O5 102.81(16) . .
O7 Zn2 N1 169.88(17) 1_556 .
O3 Zn2 N1 79.14(15) . .
O2 Zn2 N1 81.37(15) . .
O5 Zn2 N1 76.85(16) . .
C1 O2 Zn2 119.8(3) . .
C1 O2 Zn1 88.2(3) . 2_567
Zn2 O2 Zn1 122.86(17) . 2_567
C8 C2 C3 119.5(5) . .
C8 C2 C1 124.7(5) . .
C3 C2 C1 115.7(5) . .
C12 O3 Zn2 117.7(3) . .
C4 C3 C2 120.1(5) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C12 O4 Zn1 130.9(3) . 1_655
C5 C4 C3 120.3(5) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C7 119.6(5) . .
C4 C5 C6 120.6(5) . .
C7 C5 C6 119.8(5) . .
C10 O6 Zn1 124.4(4) . .
O7 C6 O8 126.5(5) . .
O7 C6 C5 115.9(5) . .
O8 C6 C5 117.6(5) . .
C6 O7 Zn2 126.8(4) . 1_554
C5 C7 C8 121.5(5) . .
C5 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C2 118.9(5) . .
C7 C8 N1 118.9(5) . .
C2 C8 N1 122.2(5) . .
Zn1 O9 H9D 106.3 . .
Zn1 O9 H9C 143.6 . .
H9D O9 H9C 105.4 . .
N1 C9 C10 111.0(4) . .
N1 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N1 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
Zn1 O10 H10C 126.8 . .
Zn1 O10 H10D 126.8 . .
H10C O10 H10D 106.3 . .
O6 C10 O5 125.1(5) . .
O6 C10 C9 117.5(5) . .
O5 C10 C9 117.4(5) . .
N1 C11 C12 111.8(4) . .
N1 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N1 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
O4 C12 O3 126.0(4) . .
O4 C12 C11 117.2(4) . .
O3 C12 C11 116.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 2.025(4) .
Zn1 O10 2.042(4) .
Zn1 O4 2.046(4) 1_455
Zn1 O9 2.150(4) .
Zn1 O1 2.169(4) 2_567
Zn1 O2 2.266(4) 2_567
Zn1 C1 2.565(5) 2_567
O1 C1 1.260(6) .
O1 Zn1 2.169(4) 2_567
N1 C8 1.467(7) .
N1 C9 1.469(7) .
N1 C11 1.500(7) .
N1 Zn2 2.267(4) .
C1 O2 1.274(7) .
C1 C2 1.507(7) .
C1 Zn1 2.565(5) 2_567
O5 C10 1.260(7) .
O5 Zn2 2.047(4) .
Zn2 O7 1.960(4) 1_556
Zn2 O3 2.004(4) .
Zn2 O2 2.028(4) .
O2 Zn1 2.266(4) 2_567
C2 C8 1.399(7) .
C2 C3 1.413(8) .
O3 C12 1.270(6) .
C3 C4 1.393(8) .
C3 H3 0.9500 .
O4 C12 1.237(6) .
O4 Zn1 2.046(4) 1_655
C4 C5 1.384(8) .
C4 H4 0.9500 .
C5 C7 1.388(8) .
C5 C6 1.513(7) .
O6 C10 1.255(7) .
C6 O7 1.253(7) .
C6 O8 1.255(7) .
O7 Zn2 1.960(4) 1_554
C7 C8 1.398(7) .
C7 H7 0.9500 .
O9 H9D 0.8635 .
O9 H9C 0.8619 .
C9 C10 1.519(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
O10 H10C 0.8483 .
O10 H10D 0.8664 .
C11 C12 1.519(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
