#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:08:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180413 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208229.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_7208229
loop_
_publ_author_name
'Wang, Nan'
'Ma, Jian-Gong'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Two novel complexes based on hexagonal-planar {Co6} and rhombic {Zn4}
 clusters with different eight-connected topologies
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5634
_journal_paper_doi               10.1039/c2ce25224d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C17 H11 N3 O7 Zn2'
_chemical_formula_weight         500.07
_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                101.69(2)
_cell_angle_beta                 112.91(2)
_cell_angle_gamma                99.21(2)
_cell_formula_units_Z            2
_cell_length_a                   8.893(2)
_cell_length_b                   9.167(2)
_cell_length_c                   11.326(3)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3145
_cell_measurement_theta_min      2.3417
_cell_volume                     803.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5322
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87342
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheetlike
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_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)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2391
_reflns_number_total             2827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25224d.txt
_cod_data_source_block           p090926b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        803.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208229
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 0.48718(4) 0.67007(4) -0.00499(3) 0.00734(12) Uani 1 1 d .
Zn2 Zn 0.34817(4) 0.57285(4) 0.18767(3) 0.00766(12) Uani 1 1 d .
O1 O 0.3515(3) 0.4848(2) 0.0082(2) 0.0080(5) Uani 1 1 d D
O2 O 0.3121(3) 0.7996(2) -0.0352(2) 0.0129(5) Uani 1 1 d .
O3 O 0.2567(3) 0.7487(3) 0.1316(2) 0.0135(5) Uani 1 1 d .
O4 O 0.2426(3) 0.5526(2) 0.3102(2) 0.0138(5) Uani 1 1 d .
O5 O -0.0221(3) 0.5511(3) 0.1798(2) 0.0222(6) Uani 1 1 d .
O6 O 0.5971(2) 0.6956(2) 0.3103(2) 0.0119(5) Uani 1 1 d .
O7 O 0.6485(3) 0.8169(3) 0.1712(2) 0.0138(5) Uani 1 1 d .
N1 N 0.5990(3) 0.6463(3) -0.2229(3) 0.0096(6) Uani 1 1 d .
N2 N 0.5166(3) 0.7263(3) -0.1634(3) 0.0097(6) Uani 1 1 d .
N3 N 0.5395(3) 0.8316(3) -0.3139(3) 0.0102(6) Uani 1 1 d .
C1 C 0.6104(4) 0.7108(4) -0.3122(3) 0.0120(7) Uani 1 1 d .
H1A H 0.6605 0.6786 -0.3677 0.014 Uiso 1 1 calc R
C2 C 0.4811(4) 0.8366(4) -0.2192(3) 0.0106(7) Uani 1 1 d .
H2 H 0.4248 0.9071 -0.1972 0.013 Uiso 1 1 calc R
C3 C 0.5182(4) 0.9218(4) -0.4077(3) 0.0118(7) Uani 1 1 d .
C4 C 0.6600(4) 1.0208(4) -0.3973(3) 0.0123(7) Uani 1 1 d .
H4 H 0.7661 1.0335 -0.3288 0.015 Uiso 1 1 calc R
C5 C 0.3595(4) 0.8997(4) -0.5088(3) 0.0124(7) Uani 1 1 d .
H5 H 0.2662 0.8316 -0.5137 0.015 Uiso 1 1 calc R
C6 C 0.2357(4) 0.8090(4) 0.0386(3) 0.0105(7) Uani 1 1 d .
C7 C 0.1120(4) 0.9074(3) 0.0161(3) 0.0091(7) Uani 1 1 d .
C8 C 0.1233(4) 1.0231(4) -0.0443(3) 0.0103(7) Uani 1 1 d .
H8 H 0.2066 1.0384 -0.0743 0.012 Uiso 1 1 calc R
C9 C -0.0132(4) 0.8835(4) 0.0611(3) 0.0098(7) Uani 1 1 d .
H9 H -0.0224 0.8060 0.1017 0.012 Uiso 1 1 calc R
C10 C 0.0883(4) 0.5422(3) 0.2849(3) 0.0110(7) Uani 1 1 d .
C11 C 0.0436(4) 0.5207(3) 0.3965(3) 0.0088(7) Uani 1 1 d .
C12 C 0.1667(4) 0.5294(4) 0.5224(3) 0.0122(7) Uani 1 1 d .
H12 H 0.2797 0.5486 0.5380 0.015 Uiso 1 1 calc R
C13 C -0.1243(4) 0.4898(4) 0.3755(3) 0.0133(7) Uani 1 1 d .
H13 H -0.2088 0.4819 0.2921 0.016 Uiso 1 1 calc R
C14 C 0.6851(4) 0.7946(4) 0.2848(3) 0.0108(7) Uani 1 1 d .
C15 C 0.8492(4) 0.9008(4) 0.3967(3) 0.0112(7) Uani 1 1 d .
C16 C 0.9224(4) 0.8688(4) 0.5187(3) 0.0135(7) Uani 1 1 d .
H16 H 0.8703 0.7808 0.5313 0.016 Uiso 1 1 calc R
C17 C 0.9283(4) 1.0331(4) 0.3789(3) 0.0108(7) Uani 1 1 d .
H17 H 0.8806 1.0555 0.2979 0.013 Uiso 1 1 calc R
H1 H 0.247(2) 0.478(5) -0.050(3) 0.040(13) 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
O7 Zn1 O1 113.52(9) . .
O7 Zn1 N2 113.19(10) . .
O1 Zn1 N2 132.70(10) . .
O7 Zn1 O2 93.38(9) . .
O1 Zn1 O2 98.46(9) . .
N2 Zn1 O2 85.81(9) . .
O7 Zn1 O1 95.57(9) . 2_665
O1 Zn1 O1 80.43(9) . 2_665
N2 Zn1 O1 88.18(9) . 2_665
O2 Zn1 O1 170.66(8) . 2_665
O7 Zn1 Zn1 108.39(7) . 2_665
O1 Zn1 Zn1 42.44(6) . 2_665
N2 Zn1 Zn1 113.68(8) . 2_665
O2 Zn1 Zn1 140.09(6) . 2_665
O1 Zn1 Zn1 37.99(5) 2_665 2_665
O4 Zn2 O3 96.72(9) . .
O4 Zn2 O1 148.11(9) . .
O3 Zn2 O1 93.10(9) . .
O4 Zn2 O6 105.31(9) . .
O3 Zn2 O6 98.44(9) . .
O1 Zn2 O6 103.12(9) . .
O4 Zn2 N1 81.20(9) . 2_665
O3 Zn2 N1 169.47(9) . 2_665
O1 Zn2 N1 83.65(9) . 2_665
O6 Zn2 N1 92.05(9) . 2_665
Zn1 O1 Zn2 100.61(9) . .
Zn1 O1 Zn1 99.57(9) . 2_665
Zn2 O1 Zn1 116.68(10) . 2_665
Zn1 O1 H1 103(3) . .
Zn2 O1 H1 102(3) . .
Zn1 O1 H1 131(3) 2_665 .
C6 O2 Zn1 118.4(2) . .
C6 O3 Zn2 137.5(2) . .
C10 O4 Zn2 126.9(2) . .
C14 O6 Zn2 126.1(2) . .
C14 O7 Zn1 126.6(2) . .
C1 N1 N2 106.7(3) . .
C1 N1 Zn2 130.0(2) . 2_665
N2 N1 Zn2 122.52(19) . 2_665
C2 N2 N1 108.1(3) . .
C2 N2 Zn1 132.6(2) . .
N1 N2 Zn1 119.1(2) . .
C2 N3 C1 104.8(3) . .
C2 N3 C3 129.1(3) . .
C1 N3 C3 125.8(3) . .
N1 C1 N3 111.0(3) . .
N1 C1 H1A 124.5 . .
N3 C1 H1A 124.5 . .
N2 C2 N3 109.4(3) . .
N2 C2 H2 125.3 . .
N3 C2 H2 125.3 . .
C5 C3 C4 122.1(3) . .
C5 C3 N3 119.3(3) . .
C4 C3 N3 118.5(3) . .
C3 C4 C5 118.4(3) . 2_674
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 2_674 .
C3 C5 C4 119.5(3) . 2_674
C3 C5 H5 120.3 . .
C4 C5 H5 120.3 2_674 .
O3 C6 O2 126.3(3) . .
O3 C6 C7 116.7(3) . .
O2 C6 C7 117.0(3) . .
C8 C7 C9 119.6(3) . .
C8 C7 C6 121.4(3) . .
C9 C7 C6 118.9(3) . .
C7 C8 C9 121.4(3) . 2_575
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 2_575 .
C8 C9 C7 119.0(3) 2_575 .
C8 C9 H9 120.5 2_575 .
C7 C9 H9 120.5 . .
O5 C10 O4 125.6(3) . .
O5 C10 C11 119.7(3) . .
O4 C10 C11 114.6(3) . .
C13 C11 C12 118.1(3) . .
C13 C11 C10 120.0(3) . .
C12 C11 C10 121.9(3) . .
C13 C12 C11 121.4(3) 2_566 .
C13 C12 H12 119.3 2_566 .
C11 C12 H12 119.3 . .
C12 C13 C11 120.5(3) 2_566 .
C12 C13 H13 119.8 2_566 .
C11 C13 H13 119.8 . .
O6 C14 O7 125.7(3) . .
O6 C14 C15 119.2(3) . .
O7 C14 C15 115.1(3) . .
C16 C15 C17 119.2(3) . .
C16 C15 C14 120.8(3) . .
C17 C15 C14 120.0(3) . .
C17 C16 C15 120.6(3) 2_776 .
C17 C16 H16 119.7 2_776 .
C15 C16 H16 119.7 . .
C16 C17 C15 120.2(3) 2_776 .
C16 C17 H17 119.9 2_776 .
C15 C17 H17 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.979(2) .
Zn1 O1 1.987(2) .
Zn1 N2 2.061(3) .
Zn1 O2 2.072(2) .
Zn1 O1 2.179(2) 2_665
Zn1 Zn1 3.1839(10) 2_665
Zn2 O4 1.976(2) .
Zn2 O3 2.024(2) .
Zn2 O1 2.043(2) .
Zn2 O6 2.067(2) .
Zn2 N1 2.213(3) 2_665
O1 Zn1 2.179(2) 2_665
O1 H1 0.890(10) .
O2 C6 1.265(4) .
O3 C6 1.251(4) .
O4 C10 1.271(4) .
O5 C10 1.242(4) .
O6 C14 1.254(4) .
O7 C14 1.267(4) .
N1 C1 1.299(4) .
N1 N2 1.373(3) .
N1 Zn2 2.213(3) 2_665
N2 C2 1.315(4) .
N3 C2 1.358(4) .
N3 C1 1.359(4) .
N3 C3 1.448(4) .
C1 H1A 0.9300 .
C2 H2 0.9300 .
C3 C5 1.379(5) .
C3 C4 1.379(4) .
C4 C5 1.380(5) 2_674
C4 H4 0.9300 .
C5 C4 1.380(5) 2_674
C5 H5 0.9300 .
C6 C7 1.510(4) .
C7 C8 1.384(4) .
C7 C9 1.399(4) .
C8 C9 1.385(4) 2_575
C8 H8 0.9300 .
C9 C8 1.385(4) 2_575
C9 H9 0.9300 .
C10 C11 1.504(4) .
C11 C13 1.388(4) .
C11 C12 1.396(5) .
C12 C13 1.382(5) 2_566
C12 H12 0.9300 .
C13 C12 1.382(5) 2_566
C13 H13 0.9300 .
C14 C15 1.513(4) .
C15 C16 1.394(5) .
C15 C17 1.395(5) .
C16 C17 1.383(4) 2_776
C16 H16 0.9300 .
C17 C16 1.383(4) 2_776
C17 H17 0.9300 .
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
O1 H1 O5 0.890(10) 1.900(11) 2.788(3) 176(4) 2_565
