#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327545.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_4327545
loop_
_publ_author_name
'Bao-Hui Ye'
'Xiao-Yuan Li'
'Ian D. Williams'
'Xiao-Ming Chen'
_publ_contact_author
;
      Ye, Bao-Hui
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cesybh@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 Synthesis and Structural Characterization of Di- and Tetranuclear Zinc
 Complexes with Phenolate and Carboxylate Bridges. Correlations between
 13C NMR Chemical Shifts and Carboxylate Binding Modes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6426
_journal_page_last               6431
_journal_paper_doi               10.1021/ic025806+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C29 H33 Cl N4 O9 Zn2 '
_chemical_formula_sum            'C29 H33 Cl N4 O9 Zn2'
_chemical_formula_weight         747.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                114.67(1)
_cell_angle_beta                 106.38(2)
_cell_angle_gamma                100.43(1)
_cell_formula_units_Z            2
_cell_length_a                   10.744(1)
_cell_length_b                   13.038(1)
_cell_length_c                   13.901(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      7.0
_cell_volume                     1594.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.0
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4422
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          3127
_reflns_number_total             4153
_cod_data_source_file            ic0258062B_s1_3.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        1594.8(5)
_cod_original_formula_sum        'C29 H33 Cl N4 O9 Zn2 '
_cod_database_code               4327545
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_thermal_displace_type
Zn(1) 0.01096(6) 0.32023(5) 0.07571(5) 3.58(2) Bij
Zn(2) 0.21760(6) 0.29869(5) 0.29067(5) 3.68(2) Bij
N(1) -0.0903(4) 0.4395(2) 0.0894(4) 4.0(1) Bij
N(2) -0.0750(4) 0.2377(4) -0.1131(3) 3.7(1) Bij
N(3) 0.3529(5) 0.1999(4) 0.3274(4) 4.3(1) Bij
N(4) 0.2534(4) 0.3903(4) 0.4595(3) 4.0(1) Bij
O(1) 0.0946(4) 0.4019(3) 0.2605(3) 4.08(9) Bij
O(2) -0.0961(4) 0.1689(3) 0.0592(3) 4.75(10) Bij
O(3) 0.0613(4) 0.1461(3) 0.1837(3) 5.0(1) Bij
O(4) 0.1981(4) 0.3495(3) 0.0744(3) 4.54(10) Bij
O(5) 0.3432(4) 0.3513(3) 0.2262(3) 4.8(1) Bij
C(1) 0.0592(5) 0.8274(5) 0.5886(5) 6.6(2) Bij
C(2) 0.0653(6) 0.7123(5) 0.5013(5) 4.6(1) Bij
C(3) -0.0016(5) 0.6677(5) 0.3858(5) 4.3(1) Bij
C(4) 0.0053(5) 0.5631(5) 0.3014(4) 3.7(1) Bij
C(5) 0.0834(5) 0.4969(5) 0.3356(4) 3.5(1) Bij
C(6) 0.1460(5) 0.5411(4) 0.4561(4) 3.6(1) Bij
C(7) 0.1343(5) 0.6461(5) 0.5343(4) 4.4(1) Bij
C(8) -0.0786(6) 0.5261(5) 0.1827(5) 4.2(2) Bij
C(9) -0.1899(6) 0.4223(6) -0.0185(5) 5.4(2) Bij
C(10) -0.2749(6) 0.2950(6) -0.1016(5) 5.8(2) Bij
C(11) -0.2033(6) 0.2262(5) -0.1722(5) 4.4(2) Bij
C(12) -0.2682(6) 0.1541(6) -0.2905(5) 5.6(2) Bij
C(13) -0.1994(7) 0.0924(6) -0.3503(5) 5.4(2) Bij
C(14) -0.0685(7) 0.1044(6) -0.2913(5) 5.4(2) Bij
C(15) -0.0088(6) 0.1788(5) -0.1741(5) 5.1(2) Bij
C(16) 0.3452(7) 0.1037(6) 0.2362(5) 5.9(2) Bij
C(17) 0.4397(8) 0.0450(6) 0.2386(6) 6.6(2) Bij
C(18) 0.5469(7) 0.0877(7) 0.3415(7) 6.7(2) Bij
C(19) 0.5563(6) 0.1863(6) 0.4376(6) 5.8(2) Bij
C(20) 0.4599(6) 0.2415(5) 0.4280(5) 4.5(2) Bij
C(21) 0.4667(6) 0.3479(5) 0.5323(5) 5.3(2) Bij
C(22) 0.3268(6) 0.3484(5) 0.5364(5) 5.1(2) Bij
C(23) 0.2196(6) 0.4814(5) 0.5080(4) 4.3(1) Bij
C(24) -0.0590(6) 0.1174(5) 0.1141(5) 3.8(1) Bij
C(25) -0.1676(6) 0.0099(5) 0.0934(5) 4.9(2) Bij
C(26) -0.3060(7) 0.0244(7) 0.0810(6) 8.0(2) Bij
C(27) 0.3158(6) 0.3622(5) 0.1382(5) 3.9(1) Bij
C(28) 0.4315(6) 0.3927(7) 0.1018(6) 6.5(2) Bij
C(29) 0.5457(7) 0.3479(7) 0.1344(6) 8.2(2) Bij
Cl(1) 0.3176(2) 0.1975(1) 0.2831(1) 5.09(4) Bij
O(6) 0.3159(6) 0.3121(4) -0.2227(4) 10.6(2) Bij
O(7) 0.1915(5) 0.1288(5) -0.3820(5) 10.6(2) Bij
O(8) 0.4205(5) 0.2027(6) -0.3243(5) 11.9(2) Bij
O(9) 0.3376(7) 0.1446(5) -0.2142(5) 10.5(2) Bij
H(1) -0.0559 0.7090 0.3608 5.1233 Bij
H(2) 0.1764 0.6727 0.6146 5.2721 Bij
H(3) -0.1326 0.5743 0.1738 5.0129 Bij
H(4) -0.3601 0.1470 -0.3303 6.6822 Bij
H(5) -0.2427 0.0422 -0.4319 6.5240 Bij
H(6) -0.0193 0.0617 -0.3305 6.5040 Bij
H(7) 0.0844 0.1895 -0.1337 6.0805 Bij
H(8) 0.2698 0.0734 0.1646 7.0296 Bij
H(9) 0.4302 -0.0232 0.1707 9.9034 Bij
H(10) 0.6140 0.0497 0.3465 8.0780 Bij
H(11) 0.6295 0.2160 0.5102 6.9058 Bij
H(12) 0.2456 0.5147 0.5889 5.2187 Bij
H(13) -0.2495 0.4661 0.0001 6.5098 Bij
H(14) -0.1404 0.4526 -0.0532 6.5098 Bij
H(15) -0.2971 0.2572 -0.0603 6.9269 Bij
H(16) -0.3574 0.2917 -0.1532 6.9269 Bij
H(17) 0.5216 0.3480 0.5992 6.2998 Bij
H(18) 0.5090 0.4185 0.5326 6.2998 Bij
H(19) 0.3402 0.4008 0.6135 6.1591 Bij
H(20) 0.2719 0.2694 0.5121 6.1591 Bij
H(21) -0.1788 -0.0580 0.0247 5.8880 Bij
H(22) -0.1356 -0.0030 0.1570 5.8880 Bij
H(23) 0.3933 0.3578 0.0201 7.7516 Bij
H(24) 0.4688 0.4773 0.1367 7.7516 Bij
H(25) -0.2965 0.0903 0.1497 9.4722 Bij
H(26) -0.3387 0.0376 0.0178 9.4722 Bij
H(27) -0.3683 -0.0471 0.0668 9.4722 Bij
H(28) 0.5103 0.2631 0.0986 9.8431 Bij
H(29) 0.6139 0.3710 0.1092 9.8431 Bij
H(30) 0.5851 0.3822 0.2158 9.8431 Bij
H(31) 0.1120 0.8443 0.6641 7.8695 Bij
H(32) 0.0951 0.8910 0.5769 .8695 Bij
H(33) -0.0343 0.8175 0.5785 7.8695 Bij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn 0 4 0.2839 1.4301 'International Tables'
Cl 0 2 0.1484 0.1585 'International Tables'
O 0 18 0.0106 0.060 'International Tables'
N 0 8 0.0061 0.0033 'International Tables'
C 0 58 0.0033 0.0016 'International Tables'
H 0 66 0.000 0.000 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Zn(1) N(2) 91.1(2) yes
N(1) Zn(1) O(2) 113.9(2) yes
N(2) Zn(1) O(2) 89.2(2) yes
N(1) Zn(1) O(1) 88.5(1) yes
N(2) Zn(1) O(1) 179.6(1) yes
O(1) Zn(1) O(2) 91.0(1) yes
N(1) Zn(1) O(4) 123.4(2) yes
N(2) Zn(1) O(4) 88.3(1) yes
O(1) Zn(1) O(4) 91.8(1) yes
O(2) Zn(1) O(4) 122.6(2) yes
N(3) Zn(2) N(4) 90.2(2) yes
N(3) Zn(2) O(1) 177.3(2) yes
N(4) Zn(2) O(1) 88.4(1) yes
N(3) Zn(2) O(3) 90.4(2) yes
N(4) Zn(2) O(3) 120.9(2) yes
O(1) Zn(2) O(3) 92.3(1) yes
N(3) Zn(2) O(5) 86.1(2) yes
N(4) Zn(2) O(5) 122.0(2) yes
O(1) Zn(2) O(5) 92.7(1) yes
O(3) Zn(2) O(5) 116.9(2) yes
Zn(1) N(1) C(8) 126.0(4) yes
Zn(1) N(1) C(9) 117.4(3) yes
C(8) N(1) C(9) 116.6(4) yes
Zn(2) N(3) C(16) 115.9(4) yes
Zn(2) N(3) C(20) 125.3(5) yes
C(16) N(3) C(20) 117.2(5) yes
Zn(1) N(2) C(11) 121.5(4) yes
Zn(1) N(2) C(15) 120.3(4) yes
C(11) N(2) C(15) 117.3(5) yes
Zn(2) N(4) C(22) 117.5(3) yes
Zn(2) N(4) C(23) 126.4(4) yes
C(22) N(4) C(23) 116.1(4) yes
Zn(1) O(1) C(5) 128.7(3) yes
Zn(2) O(1) C(5) 128.5(3) yes
Zn(1) O(1) Zn(2) 102.5(1) yes
Zn(2) O(5) C(27) 129.8(4) yes
Zn(1) O(2) C(24) 128.5(4) yes
Zn(1) O(4) C(27) 136.3(4) yes
Zn(2) O(3) C(24) 134.7(4) yes
C(1) C(2) C(3) 121.3(6) yes
C(1) C(2) C(7) 121.9(6) yes
C(3) C(2) C(7) 116.8(5) yes
C(2) C(3) C(4) 123.2(5) yes
C(3) C(4) C(5) 120.1(5) yes
C(3) C(4) C(8) 115.2(5) yes
C(5) C(4) C(8) 124.5(5) yes
O(1) C(5) C(4) 121.9(5) yes
O(1) C(5) C(6) 122.3(5) yes
C(4) C(5) C(6) 115.8(5) yes
C(5) C(6) C(7) 120.4(5) yes
C(5) C(6) C(23) 124.4(5) yes
C(7) C(6) C(23) 115.2(5) yes
C(2) C(7) C(6) 123.5(5) yes
O(2) C(24) O(3) 125.3(5) yes
O(2) C(24) C(25) 117.4(5) yes
O(3) C(24) C(25) 117.3(5) yes
O(4) C(27) O(5) 125.7(5) yes
O(4) C(27) C(28) 115.4(5) yes
O(5) C(27) C(28) 119.0(5) yes
C(24) C(25) C(26) 114.0(5) yes
N(1) C(8) C(4) 129.7(5) yes
C(9) C(10) C(11) 113.4(5) yes
N(1) C(9) C(10) 112.8(5) yes
N(2) C(11) C(10) 116.2(5) yes
C(10) C(11) C(12) 121.8(5) yes
C(11) C(12) C(13) 119.5(6) yes
C(12) C(13) C(14) 119.0(6) yes
C(13) C(14) C(15) 118.7(6) yes
N(2) C(11) C(12) 122.0(5) yes
N(2) C(15) C(14) 123.4(5) yes
C(16) C(17) C(18) 117.8(6) yes
C(17) C(18) C(19) 119.2(6) yes
C(18) C(19) C(20) 119.7(6) yes
N(3) C(16) C(17) 124.2(6) yes
C(19) C(20) C(21) 120.6(6) yes
N(3) C(20) C(19) 121.8(6) yes
N(3) C(20) C(21) 117.5(5) yes
C(20) C(21) C(22) 114.2(5) yes
N(4) C(22) C(21) 111.4(5) yes
N(4) C(23) C(6) 128.7(5) yes
C(27) C(28) C(29) 114.2(6) yes
O(6) Cl(1) O(7) 108.5(4) yes
O(6) Cl(1) O(8) 109.2(4) yes
O(6) Cl(1) O(9) 111.2(3) yes
O(7) Cl(1) O(8) 106.0(4) yes
O(7) Cl(1) O(9) 111.2(4) yes
O(8) Cl(1) O(9) 110.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) O(1) 2.147(3) yes
Zn(1) O(2) 1.980(4) yes
Zn(1) O(4) 1.984(4) yes
Zn(1) N(1) 2.030(4) yes
Zn(1) N(2) 2.195(4) yes
Zn(2) O(1) 2.129(3) yes
Zn(2) O(3) 1.975(4) yes
Zn(2) O(5) 1.988(4) yes
Zn(2) N(3) 2.200(4) yes
Zn(2) N(4) 2.016(4) yes
N(1) C(8) 1.268(6) yes
N(1) C(9) 1.474(6) yes
N(2) C(11) 1.334(6) yes
N(2) C(15) 1.345(6) yes
N(3) C(16) 1.328(7) yes
N(3) C(20) 1.344(6) yes
N(4) C(22) 1.493(6) yes
N(4) C(23) 1.274(6) yes
O(1) C(5) 1.297(6) yes
O(2) C(24) 1.243(6) yes
O(3) C(24) 1.251(6) yes
O(4) C(27) 1.258(6) yes
O(5) C(27) 1.250(6) yes
C(1) C(2) 1.513(7) yes
C(2) C(3) 1.360(7) yes
C(2) C(7) 1.370(7) yes
C(3) C(4) 1.412(7) yes
C(4) C(5) 1.433(7) yes
C(4) C(8) 1.451(7) yes
C(5) C(6) 1.418(7) yes
C(6) C(7) 1.403(7) yes
C(6) C(23) 1.456(7) yes
C(9) C(10) 1.476(8) yes
C(10) C(11) 1.517(8) yes
C(11) C(12) 1.377(7) yes
C(12) C(13) 1.375(8) yes
C(13) C(14) 1.355(8) yes
C(14) C(15) 1.368(8) yes
C(16) C(17) 1.378(8) yes
C(17) C(18) 1.362(9) yes
C(18) C(19) 1.374(9) yes
C(19) C(20) 1.372(7) yes
C(20) C(21) 1.501(8) yes
C(21) C(22) 1.521(8) yes
C(24) C(25) 1.513(7) yes
C(25) C(26) 1.504(9) yes
C(27) C(28) 1.518(7) yes
C(28) C(29) 1.489(9) yes
Cl(1) O(6) 1.381(5) yes
Cl(1) O(7) 1.418(5) yes
Cl(1) O(8) 1.385(5) yes
Cl(1) O(9) 1.389(4) yes
