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#$Date: 2016-03-25 14:56:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179907 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/03/7020368.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_7020368
loop_
_publ_author_name
'Dokorou, Vassiliki N.'
'Milios, Constantinos J.'
'Tsipis, Athanassios C.'
'Haukka, Matti'
'Weidler, Peter G.'
'Powell, Annie K.'
'Kostakis, George E.'
_publ_section_title
;
 Pseudopeptidic ligands: exploring the self-assembly of
 isophthaloylbisglycine (H2IBG) and divalent metal ions.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12501
_journal_page_last               12513
_journal_paper_doi               10.1039/c2dt31383a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C12 H20 N2 O11 Zn'
_chemical_formula_weight         433.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8874(7)
_cell_length_b                   7.6896(8)
_cell_length_c                   29.879(5)
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      1.36
_cell_volume                     1582.4(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            2949
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.67
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0226
_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)+(0.0289P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1488
_reflns_number_total             1589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31383a.txt
_cod_data_source_block           9
_cod_original_cell_volume        1582.5(3)
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               7020368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.82540(4) 0.2500 0.02562(10) Uani 1 2 d S
O1 O 0.1163(2) 0.6694(2) 0.20432(5) 0.0273(3) Uani 1 1 d .
O2 O 0.2257(3) 0.9161(2) 0.17507(6) 0.0369(4) Uani 1 1 d .
O3 O 0.0966(2) 0.8337(2) 0.07173(5) 0.0319(4) Uani 1 1 d .
O4 O -0.2662(2) 0.8287(2) 0.21058(5) 0.0286(3) Uani 1 1 d D
H41 H -0.319(4) 0.920(4) 0.2055(10) 0.034 Uiso 1 1 d D
H42 H -0.248(4) 0.813(4) 0.1840(9) 0.034 Uiso 1 1 d D
O5 O 0.0000 1.0833(3) 0.2500 0.0316(4) Uani 1 2 d SD
H51 H -0.071(4) 1.158(4) 0.2625(8) 0.038 Uiso 1 1 d D
O6 O 0.2933(3) 1.2071(2) 0.12496(6) 0.0298(4) Uani 1 1 d D
H61 H 0.289(4) 1.103(4) 0.1305(10) 0.036 Uiso 1 1 d D
H62 H 0.395(4) 1.223(4) 0.1110(9) 0.036 Uiso 1 1 d D
C1 C 0.2072(3) 0.7571(3) 0.17416(8) 0.0260(5) Uani 1 1 d .
C2 C 0.2913(4) 0.6457(3) 0.13706(7) 0.0285(5) Uani 1 1 d .
H2A H 0.3894 0.5667 0.1502 0.034 Uiso 1 1 calc R
H2B H 0.1861 0.5726 0.1245 0.034 Uiso 1 1 calc R
C3 C 0.2756(3) 0.8271(3) 0.07024(7) 0.0263(4) Uani 1 1 d .
C4 C 0.3905(4) 0.9155(4) 0.03411(9) 0.0251(5) Uani 1 1 d .
C5 C 0.5922(4) 0.9132(4) 0.03326(10) 0.0295(6) Uani 1 1 d .
H5A H 0.6618 0.8517 0.0557 0.035 Uiso 1 1 calc R
C6 C 0.6919(6) 1.0000 0.0000 0.0302(8) Uani 1 2 d S
H6A H 0.8299 1.0000 0.0000 0.036 Uiso 1 2 calc SR
C7 C 0.2906(6) 1.0000 0.0000 0.0264(8) Uani 1 2 d S
H7A H 0.1527 1.0000 0.0000 0.032 Uiso 1 2 calc SR
N1 N 0.3802(3) 0.7407(3) 0.10109(6) 0.0298(4) Uani 1 1 d D
H1N H 0.509(4) 0.739(3) 0.0995(8) 0.036 Uiso 1 1 d D
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
O5 Zn1 O1 127.16(5) . .
O5 Zn1 O1 127.15(5) . 3
O1 Zn1 O1 105.69(10) . 3
O5 Zn1 O4 89.33(5) . 3
O1 Zn1 O4 92.25(6) . 3
O1 Zn1 O4 88.57(6) 3 3
O5 Zn1 O4 89.33(5) . .
O1 Zn1 O4 88.57(6) . .
O1 Zn1 O4 92.25(6) 3 .
O4 Zn1 O4 178.65(10) 3 .
O5 Zn1 O2 75.65(4) . 3
O1 Zn1 O2 156.86(6) . 3
O1 Zn1 O2 51.66(6) 3 3
O4 Zn1 O2 91.83(6) 3 3
O4 Zn1 O2 87.84(6) . 3
O5 Zn1 O2 75.65(4) . .
O1 Zn1 O2 51.67(6) . .
O1 Zn1 O2 156.86(6) 3 .
O4 Zn1 O2 87.84(6) 3 .
O4 Zn1 O2 91.82(6) . .
O2 Zn1 O2 151.31(7) 3 .
C1 O1 Zn1 111.16(16) . .
C1 O2 Zn1 73.38(14) . .
Zn1 O4 H41 120(2) . .
Zn1 O4 H42 113.4(18) . .
H41 O4 H42 91(3) . .
Zn1 O5 H51 132.8(19) . .
H61 O6 H62 106(3) . .
O2 C1 O1 123.7(2) . .
O2 C1 C2 122.6(2) . .
O1 C1 C2 113.7(2) . .
N1 C2 C1 115.0(2) . .
N1 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
N1 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
O3 C3 N1 122.0(2) . .
O3 C3 C4 122.2(2) . .
N1 C3 C4 115.7(2) . .
C5 C4 C7 119.1(3) . .
C5 C4 C3 122.3(3) . .
C7 C4 C3 118.6(3) . .
C6 C5 C4 120.3(3) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C5 120.3(4) 4_575 .
C5 C6 H6A 119.9 4_575 .
C5 C6 H6A 119.9 . .
C4 C7 C4 120.7(4) . 4_575
C4 C7 H7A 119.6 . .
C4 C7 H7A 119.6 4_575 .
C3 N1 C2 122.4(2) . .
C3 N1 H1N 120.3(17) . .
C2 N1 H1N 117.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.983(2) .
Zn1 O1 1.9856(16) .
Zn1 O1 1.9857(16) 3
Zn1 O4 2.1792(16) 3
Zn1 O4 2.1793(16) .
Zn1 O2 2.8135(18) 3
Zn1 O2 2.8135(18) .
O1 C1 1.288(3) .
O2 C1 1.229(3) .
O3 C3 1.235(3) .
O4 H41 0.81(3) .
O4 H42 0.81(3) .
O5 H51 0.84(2) .
O6 H61 0.82(3) .
O6 H62 0.83(3) .
C1 C2 1.516(3) .
C2 N1 1.437(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.345(3) .
C3 C4 1.501(3) .
C4 C5 1.390(3) .
C4 C7 1.391(3) .
C5 C6 1.380(4) .
C5 H5A 0.9500 .
C6 C5 1.380(4) 4_575
C6 H6A 0.9500 .
C7 C4 1.391(3) 4_575
C7 H7A 0.9500 .
N1 H1N 0.89(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H41 O1 0.81(3) 1.97(3) 2.748(3) 163(3) 5_455
O4 H42 O6 0.81(3) 1.97(3) 2.754(2) 164(3) 5_445
O5 H51 O4 0.84(2) 1.91(2) 2.746(2) 179(3) 7_455
O6 H61 O2 0.82(3) 2.01(3) 2.733(3) 148(3) .
O6 H62 O3 0.83(3) 2.00(3) 2.800(3) 161(3) 5
N1 H1N O6 0.89(3) 2.12(3) 2.945(3) 155(2) 5_545
