#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009005.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_7009005
loop_
_publ_author_name
'Erxleben, Andrea'
'Hermann, Jolante'
_publ_section_title
;
 Di- and poly-nuclear zinc(II) Schiff base complexes: synthesis,
 structural studies and reaction with an α-amino acid ester
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              569
_journal_paper_doi               10.1039/a907839h
_journal_year                    2000
_chemical_formula_sum            'C34 H51 N4 O26.5 Zn5'
_chemical_formula_weight         1266.64
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.61(3)
_cell_angle_beta                 91.98(3)
_cell_angle_gamma                102.71(3)
_cell_formula_units_Z            1
_cell_length_a                   8.192(2)
_cell_length_b                   11.841(2)
_cell_length_c                   14.520(3)
_cell_measurement_reflns_used    4087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      3.45
_cell_volume                     1346.3(5)
_computing_cell_refinement
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, The Netherlands)'
_computing_data_reduction
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL PLUS'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'profile fitted '
_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  0.096
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4087
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             645
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    'U(iso) = 1.2 x U(C(bonded)) '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.371
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                2213
_reflns_number_total             4064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907839h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H51 N4 O26.50 Zn5'
_cod_database_code               7009005
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.22369(18) 0.64082(13) 0.22118(11) 0.0425(5) Uani 1 d . . .
Zn3 Zn 0.0000 0.0000 0.0000 0.0452(6) Uani 1 d S . .
Zn2 Zn -0.12170(18) 0.39512(13) 0.20833(11) 0.0419(5) Uani 1 d . . .
O1 O -0.1777(10) 0.5267(7) 0.3075(5) 0.040(2) Uani 1 d . . .
O3 O -0.2616(11) 0.7767(7) 0.1565(6) 0.049(2) Uani 1 d . . .
O9 O -0.3472(10) 0.3459(7) 0.1425(6) 0.052(2) Uani 1 d . . .
O4 O -0.0470(11) 0.2489(7) 0.1333(6) 0.052(2) Uani 1 d . . .
C13 C -0.0190(15) 0.1725(11) 0.1800(11) 0.049(4) Uani 1 d . . .
O5 O 0.0248(10) 0.0819(8) 0.1480(7) 0.055(3) Uani 1 d . . .
N2 N -0.0960(13) 0.3074(8) 0.3119(7) 0.043(3) Uani 1 d . . .
O8 O -0.3926(11) 0.5218(8) 0.1333(6) 0.050(2) Uani 1 d . . .
O7 O 0.0433(11) 0.4927(9) 0.1436(7) 0.059(3) Uani 1 d . . .
C10 C -0.3186(16) 0.8539(14) 0.2072(10) 0.053(4) Uani 1 d . . .
O6 O 0.0099(11) 0.6775(8) 0.1878(7) 0.059(3) Uani 1 d . . .
O2 O -0.3567(12) 0.9390(9) 0.1811(7) 0.069(3) Uani 1 d . . .
N1 N -0.3001(13) 0.7402(9) 0.3303(8) 0.051(3) Uani 1 d . . .
C6 C -0.1957(15) 0.4348(11) 0.4402(8) 0.041(3) Uani 1 d . . .
C2 C -0.2740(17) 0.6221(11) 0.4493(9) 0.045(3) Uani 1 d . . .
C11 C -0.1328(15) 0.3330(11) 0.3984(9) 0.041(3) Uani 1 d . . .
H11 H -0.1174 0.2814 0.4373 0.050 Uiso 1 calc R . .
C4 C -0.2894(16) 0.5286(12) 0.5869(9) 0.047(3) Uani 1 d . . .
O10 O 0.2567(10) 0.0206(8) -0.0065(6) 0.056(2) Uani 1 d . . .
C12 C -0.0372(17) 0.2000(12) 0.2842(10) 0.055(4) Uani 1 d . . .
H12A H -0.1159 0.1346 0.3015 0.066 Uiso 1 calc R . .
H12B H 0.0704 0.2083 0.3179 0.066 Uiso 1 calc R . .
C1 C -0.2137(14) 0.5262(11) 0.3951(9) 0.039(3) Uani 1 d . . .
C8 C -0.3086(15) 0.7229(11) 0.4151(9) 0.046(3) Uani 1 d . . .
H8 H -0.3400 0.7806 0.4588 0.056 Uiso 1 calc R . .
C14 C 0.0888(18) 0.6029(14) 0.1482(9) 0.054(4) Uani 1 d . . .
C5 C -0.2369(15) 0.4373(12) 0.5334(9) 0.048(3) Uani 1 d . . .
H5 H -0.2280 0.3733 0.5605 0.058 Uiso 1 calc R . .
C3 C -0.3117(16) 0.6195(14) 0.5421(10) 0.061(4) Uani 1 d . . .
H3 H -0.3533 0.6807 0.5753 0.073 Uiso 1 calc R . .
C16 C -0.4342(16) 0.4121(13) 0.1188(9) 0.045(3) Uani 1 d . . .
C7 C -0.3364(18) 0.5300(14) 0.6880(8) 0.067(4) Uani 1 d . . .
H7A H -0.3694 0.6020 0.7120 0.080 Uiso 1 calc R . .
H7B H -0.2414 0.5247 0.7262 0.080 Uiso 1 calc R . .
H7C H -0.4279 0.4640 0.6892 0.080 Uiso 1 calc R . .
C9 C -0.347(2) 0.8423(13) 0.3069(10) 0.072(5) Uani 1 d . . .
H9A H -0.2829 0.9126 0.3489 0.086 Uiso 1 calc R . .
H9B H -0.4651 0.8371 0.3166 0.086 Uiso 1 calc R . .
C17 C -0.6100(17) 0.3544(12) 0.0659(10) 0.063(4) Uani 1 d . . .
H17A H -0.6297 0.2701 0.0577 0.076 Uiso 1 calc R . .
H17B H -0.6137 0.3764 0.0056 0.076 Uiso 1 calc R . .
H17C H -0.6951 0.3814 0.1019 0.076 Uiso 1 calc R . .
C15 C 0.2450(17) 0.6502(13) 0.1056(12) 0.077(5) Uani 1 d . . .
H15A H 0.2639 0.7346 0.1145 0.092 Uiso 1 calc R . .
H15B H 0.2340 0.6170 0.0395 0.092 Uiso 1 calc R . .
H15C H 0.3381 0.6297 0.1350 0.092 Uiso 1 calc R . .
O11 O -0.0082(10) -0.1585(7) 0.0431(6) 0.047(2) Uani 1 d . . .
O2W O 0.5107(12) -0.1186(9) -0.1529(9) 0.091(4) Uani 1 d . . .
O3W O -0.1117(15) -0.9265(9) -0.2629(8) 0.093(4) Uani 1 d . . .
O1W O 0.6033(18) -1.1179(12) -0.3328(9) 0.122(5) Uani 1 d . . .
O4W O 0.4005(18) -0.1080(12) -0.4853(10) 0.124(5) Uani 1 d . . .
O5W O 0.090(2) -0.082(2) -0.5435(13) 0.077(6) Uani 0.50 d P . .
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
_geom_angle_publ_flag
O6 Zn1 O8 119.0(4) . . ?
O6 Zn1 N1 121.1(4) . . ?
O8 Zn1 N1 119.1(4) . . ?
O6 Zn1 O3 87.4(3) . . ?
O8 Zn1 O3 92.4(3) . . ?
N1 Zn1 O3 81.2(4) . . ?
O6 Zn1 O1 93.3(3) . . ?
O8 Zn1 O1 96.0(3) . . ?
N1 Zn1 O1 89.9(4) . . ?
O3 Zn1 O1 170.0(3) . . ?
O10 Zn3 O10 180.0 . 2 ?
O10 Zn3 O11 88.6(3) . . ?
O10 Zn3 O11 91.4(3) 2 . ?
O10 Zn3 O11 91.4(3) . 2 ?
O10 Zn3 O11 88.6(3) 2 2 ?
O11 Zn3 O11 180.0 . 2 ?
O10 Zn3 O5 87.0(3) . 2 ?
O10 Zn3 O5 93.0(3) 2 2 ?
O11 Zn3 O5 93.1(3) . 2 ?
O11 Zn3 O5 86.9(3) 2 2 ?
O10 Zn3 O5 93.0(3) . . ?
O10 Zn3 O5 87.0(3) 2 . ?
O11 Zn3 O5 86.9(3) . . ?
O11 Zn3 O5 93.1(3) 2 . ?
O5 Zn3 O5 180.0 2 . ?
O7 Zn2 O9 113.6(4) . . ?
O7 Zn2 N2 132.0(4) . . ?
O9 Zn2 N2 112.9(4) . . ?
O7 Zn2 O1 99.1(4) . . ?
O9 Zn2 O1 95.1(3) . . ?
N2 Zn2 O1 88.2(3) . . ?
O7 Zn2 O4 87.0(4) . . ?
O9 Zn2 O4 92.4(4) . . ?
N2 Zn2 O4 79.6(4) . . ?
O1 Zn2 O4 167.4(3) . . ?
C1 O1 Zn2 129.7(8) . . ?
C1 O1 Zn1 128.7(8) . . ?
Zn2 O1 Zn1 99.9(3) . . ?
C10 O3 Zn1 114.7(8) . . ?
C16 O9 Zn2 126.6(9) . . ?
C13 O4 Zn2 116.8(8) . . ?
O5 C13 O4 125.9(14) . . ?
O5 C13 C12 117.8(13) . . ?
O4 C13 C12 116.2(11) . . ?
C13 O5 Zn3 124.7(9) . . ?
C11 N2 C12 117.2(11) . . ?
C11 N2 Zn2 127.6(8) . . ?
C12 N2 Zn2 115.2(8) . . ?
C16 O8 Zn1 133.4(8) . . ?
C14 O7 Zn2 132.8(9) . . ?
O2 C10 O3 124.9(12) . . ?
O2 C10 C9 116.8(14) . . ?
O3 C10 C9 118.3(12) . . ?
C14 O6 Zn1 125.6(9) . . ?
C8 N1 C9 119.4(11) . . ?
C8 N1 Zn1 127.5(9) . . ?
C9 N1 Zn1 113.1(9) . . ?
C1 C6 C5 120.4(12) . . ?
C1 C6 C11 124.9(11) . . ?
C5 C6 C11 114.7(11) . . ?
C3 C2 C1 119.8(12) . . ?
C3 C2 C8 114.2(12) . . ?
C1 C2 C8 125.9(11) . . ?
N2 C11 C6 126.1(11) . . ?
C5 C4 C3 116.6(12) . . ?
C5 C4 C7 123.4(12) . . ?
C3 C4 C7 119.9(12) . . ?
N2 C12 C13 112.0(11) . . ?
O1 C1 C6 122.2(11) . . ?
O1 C1 C2 120.9(11) . . ?
C6 C1 C2 116.9(11) . . ?
N1 C8 C2 126.5(12) . . ?
O7 C14 O6 124.5(13) . . ?
O7 C14 C15 118.6(13) . . ?
O6 C14 C15 116.9(13) . . ?
C4 C5 C6 123.7(12) . . ?
C2 C3 C4 122.5(13) . . ?
O8 C16 O9 125.7(12) . . ?
O8 C16 C17 115.9(11) . . ?
O9 C16 C17 118.4(12) . . ?
N1 C9 C10 112.6(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.965(8) . ?
Zn1 O8 1.971(9) . ?
Zn1 N1 1.998(11) . ?
Zn1 O3 2.080(8) . ?
Zn1 O1 2.088(8) . ?
Zn3 O10 2.070(8) . ?
Zn3 O10 2.070(8) 2 ?
Zn3 O11 2.073(7) . ?
Zn3 O11 2.073(7) 2 ?
Zn3 O5 2.171(10) 2 ?
Zn3 O5 2.171(10) . ?
Zn2 O7 1.962(9) . ?
Zn2 O9 1.966(9) . ?
Zn2 N2 2.009(10) . ?
Zn2 O1 2.060(8) . ?
Zn2 O4 2.092(8) . ?
O1 C1 1.316(14) . ?
O3 C10 1.249(16) . ?
O9 C16 1.253(14) . ?
O4 C13 1.279(15) . ?
C13 O5 1.222(13) . ?
C13 C12 1.508(18) . ?
N2 C11 1.299(15) . ?
N2 C12 1.451(15) . ?
O8 C16 1.244(15) . ?
O7 C14 1.264(15) . ?
C10 O2 1.236(15) . ?
C10 C9 1.501(18) . ?
O6 C14 1.272(15) . ?
N1 C8 1.287(15) . ?
N1 C9 1.440(16) . ?
C6 C1 1.395(16) . ?
C6 C5 1.404(16) . ?
C6 C11 1.453(16) . ?
C2 C3 1.396(18) . ?
C2 C1 1.448(16) . ?
C2 C8 1.452(16) . ?
C4 C5 1.369(17) . ?
C4 C3 1.396(18) . ?
C4 C7 1.529(16) . ?
C14 C15 1.484(18) . ?
C16 C17 1.559(18) . ?
