#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311923.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_4311923
loop_
_publ_author_name
'Bao-Hui Ye'
'Bing-Bing Ding'
'Yan-Qin Weng'
'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
;
 Formation of One-Dimensional Metal-Water Chain Containing Cyclic Water
 Hexamers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6866
_journal_page_last               6868
_journal_paper_doi               10.1021/ic049232f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H16 N5 O5 Zn0.5'
_chemical_formula_weight         342.98
_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                104.909(8)
_cell_angle_beta                 101.030(7)
_cell_angle_gamma                107.872(7)
_cell_formula_units_Z            2
_cell_length_a                   8.757(4)
_cell_length_b                   9.427(4)
_cell_length_c                   10.313(5)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.14
_cell_volume                     748.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5427
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_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)+(0.0459P)²+0.2673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2428
_reflns_number_total             2627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049232fsi20040612_034825_2.cif
_cod_data_source_block           complex_1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        748.5(6)
_cod_original_formula_sum        'C12 H16 N5 O5 Zn0.50'
_cod_database_code               4311923
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.5000 0.5000 0.5000 0.03158(14) Uani 1 2 d S . .
N1 N 0.3181(2) 0.2663(2) 0.44068(19) 0.0314(4) Uani 1 1 d . . .
N2 N 0.2735(2) 0.5375(2) 0.42346(19) 0.0321(4) Uani 1 1 d . . .
N3 N 0.0482(2) 0.1172(2) 0.3622(2) 0.0365(4) Uani 1 1 d . . .
H3 H -0.0587 0.0887 0.3300 0.044 Uiso 1 1 calc R . .
N4 N -0.0013(2) 0.4241(2) 0.3342(2) 0.0343(4) Uani 1 1 d . . .
H4 H -0.1009 0.3524 0.3028 0.041 Uiso 1 1 calc R . .
N5 N 1.0990(2) 0.7968(3) 1.0011(2) 0.0517(6) Uani 1 1 d . . .
O1 O 1.67116(18) 1.21777(18) 1.24560(18) 0.0407(4) Uani 1 1 d . . .
O2 O 1.70758(19) 1.00423(19) 1.27587(19) 0.0453(4) Uani 1 1 d . . .
C1 C 0.2975(3) 0.1157(3) 0.4393(3) 0.0379(5) Uani 1 1 d . . .
H1 H 0.3839 0.0824 0.4675 0.046 Uiso 1 1 calc R . .
C2 C 0.1328(3) 0.0235(3) 0.3909(3) 0.0427(6) Uani 1 1 d . . .
H2 H 0.0857 -0.0835 0.3793 0.051 Uiso 1 1 calc R . .
C3 C 0.1642(3) 0.2622(2) 0.3940(2) 0.0296(4) Uani 1 1 d . . .
C4 C 0.1410(2) 0.4045(2) 0.3829(2) 0.0288(4) Uani 1 1 d . . .
C5 C 0.0412(3) 0.5791(3) 0.3436(3) 0.0397(5) Uani 1 1 d . . .
H5 H -0.0313 0.6279 0.3176 0.048 Uiso 1 1 calc R . .
C6 C 0.2109(3) 0.6477(3) 0.3988(3) 0.0380(5) Uani 1 1 d . . .
H6 H 0.2748 0.7535 0.4170 0.046 Uiso 1 1 calc R . .
C7 C 1.1734(3) 0.9455(3) 1.0070(3) 0.0463(6) Uani 1 1 d . . .
H7 H 1.1101 0.9893 0.9590 0.056 Uiso 1 1 calc R . .
C8 C 1.3391(3) 1.0382(3) 1.0805(2) 0.0380(5) Uani 1 1 d . . .
H8 H 1.3846 1.1421 1.0825 0.046 Uiso 1 1 calc R . .
C9 C 1.4364(3) 0.9751(3) 1.1508(2) 0.0322(5) Uani 1 1 d . . .
C10 C 1.3630(3) 0.8203(3) 1.1430(3) 0.0445(6) Uani 1 1 d . . .
H10 H 1.4250 0.7724 1.1868 0.053 Uiso 1 1 calc R . .
C11 C 1.1945(3) 0.7368(3) 1.0686(3) 0.0552(7) Uani 1 1 d . . .
H11 H 1.1455 0.6330 1.0658 0.066 Uiso 1 1 calc R . .
C12 C 1.6196(3) 1.0735(3) 1.2308(2) 0.0329(5) Uani 1 1 d . . .
O1W O 0.46831(19) 0.55137(18) 0.71320(16) 0.0356(4) Uani 1 1 d D . .
H1WB H 0.4272 0.6192 0.7268 0.053 Uiso 1 1 calc RD . .
H1WA H 0.402(4) 0.4614(18) 0.709(6) 0.17(2) Uiso 1 1 d D . .
O2W O 0.7500(3) 0.6222(3) 0.9423(3) 0.0642(5) Uani 1 1 d D . .
H2WA H 0.669(5) 0.592(7) 0.869(4) 0.19(3) Uiso 1 1 d D . .
H2WB H 0.8510(18) 0.668(4) 0.948(4) 0.079(11) Uiso 1 1 d D . .
O3W O 0.7319(2) 0.6990(2) 1.2190(2) 0.0547(5) Uani 1 1 d D . .
H3WB H 0.7171 0.7861 1.2367 0.066 Uiso 1 1 d RD . .
H3WA H 0.725(7) 0.662(4) 1.1332(18) 0.18(3) 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
_geom_angle_publ_flag
N1 Zn N1 180.000(1) . 2_666 ?
N1 Zn N2 100.41(7) . 2_666 ?
N1 Zn N2 79.59(7) 2_666 2_666 ?
N1 Zn N2 79.59(7) . . ?
N1 Zn N2 100.41(7) 2_666 . ?
N2 Zn N2 180.000(1) 2_666 . ?
N1 Zn O1W 89.52(7) . . ?
N1 Zn O1W 90.48(7) 2_666 . ?
N2 Zn O1W 90.02(6) 2_666 . ?
N2 Zn O1W 89.98(6) . . ?
N1 Zn O1W 90.48(7) . 2_666 ?
N1 Zn O1W 89.52(7) 2_666 2_666 ?
N2 Zn O1W 89.98(6) 2_666 2_666 ?
N2 Zn O1W 90.02(6) . 2_666 ?
O1W Zn O1W 180.0 . 2_666 ?
C3 N1 C1 105.34(17) . . ?
C3 N1 Zn 111.00(14) . . ?
C1 N1 Zn 143.52(14) . . ?
C4 N2 C6 105.11(17) . . ?
C4 N2 Zn 110.53(13) . . ?
C6 N2 Zn 144.36(15) . . ?
C3 N3 C2 106.70(18) . . ?
C4 N4 C5 107.16(18) . . ?
C7 N5 C11 116.5(2) . . ?
C2 C1 N1 109.53(19) . . ?
C1 C2 N3 106.9(2) . . ?
N1 C3 N3 111.49(18) . . ?
N1 C3 C4 119.53(18) . . ?
N3 C3 C4 128.97(19) . . ?
N2 C4 N4 111.82(18) . . ?
N2 C4 C3 119.27(18) . . ?
N4 C4 C3 128.90(19) . . ?
C6 C5 N4 106.11(19) . . ?
C5 C6 N2 109.8(2) . . ?
N5 C7 C8 123.7(2) . . ?
C7 C8 C9 119.2(2) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 C12 121.7(2) . . ?
C8 C9 C12 120.4(2) . . ?
C9 C10 C11 118.9(2) . . ?
N5 C11 C10 123.8(3) . . ?
O2 C12 O1 125.1(2) . . ?
O2 C12 C9 117.58(19) . . ?
O1 C12 C9 117.33(18) . . ?
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
Zn N1 2.1318(19) . ?
Zn N1 2.1318(19) 2_666 ?
Zn N2 2.1579(18) 2_666 ?
Zn N2 2.1579(18) . ?
Zn O1W 2.2169(18) . ?
Zn O1W 2.2169(18) 2_666 ?
N1 C3 1.327(3) . ?
N1 C1 1.371(3) . ?
N2 C4 1.321(3) . ?
N2 C6 1.370(3) . ?
N3 C3 1.341(3) . ?
N3 C2 1.367(3) . ?
N4 C4 1.338(3) . ?
N4 C5 1.365(3) . ?
N5 C7 1.332(3) . ?
N5 C11 1.332(4) . ?
O1 C12 1.252(3) . ?
O2 C12 1.251(3) . ?
C1 C2 1.348(3) . ?
C3 C4 1.445(3) . ?
C5 C6 1.359(3) . ?
C7 C8 1.379(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.376(3) . ?
C9 C12 1.517(3) . ?
C10 C11 1.389(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn N1 C3 -111(100) 2_666 . . . ?
N2 Zn N1 C3 177.67(15) 2_666 . . . ?
N2 Zn N1 C3 -2.33(15) . . . . ?
O1W Zn N1 C3 87.73(15) . . . . ?
O1W Zn N1 C3 -92.27(15) 2_666 . . . ?
N1 Zn N1 C1 75(100) 2_666 . . . ?
N2 Zn N1 C1 3.0(3) 2_666 . . . ?
N2 Zn N1 C1 -177.0(3) . . . . ?
O1W Zn N1 C1 -86.9(3) . . . . ?
O1W Zn N1 C1 93.1(3) 2_666 . . . ?
N1 Zn N2 C4 1.34(14) . . . . ?
N1 Zn N2 C4 -178.66(14) 2_666 . . . ?
N2 Zn N2 C4 98(100) 2_666 . . . ?
O1W Zn N2 C4 -88.18(14) . . . . ?
O1W Zn N2 C4 91.82(14) 2_666 . . . ?
N1 Zn N2 C6 -178.1(3) . . . . ?
N1 Zn N2 C6 1.9(3) 2_666 . . . ?
N2 Zn N2 C6 -81(100) 2_666 . . . ?
O1W Zn N2 C6 92.4(3) . . . . ?
O1W Zn N2 C6 -87.6(3) 2_666 . . . ?
C3 N1 C1 C2 0.6(3) . . . . ?
Zn N1 C1 C2 175.42(19) . . . . ?
N1 C1 C2 N3 -0.4(3) . . . . ?
C3 N3 C2 C1 0.1(3) . . . . ?
C1 N1 C3 N3 -0.6(2) . . . . ?
Zn N1 C3 N3 -177.27(14) . . . . ?
C1 N1 C3 C4 179.76(19) . . . . ?
Zn N1 C3 C4 3.0(2) . . . . ?
C2 N3 C3 N1 0.3(3) . . . . ?
C2 N3 C3 C4 180.0(2) . . . . ?
C6 N2 C4 N4 0.0(2) . . . . ?
Zn N2 C4 N4 -179.68(14) . . . . ?
C6 N2 C4 C3 179.5(2) . . . . ?
Zn N2 C4 C3 -0.2(2) . . . . ?
C5 N4 C4 N2 0.0(3) . . . . ?
C5 N4 C4 C3 -179.4(2) . . . . ?
N1 C3 C4 N2 -2.0(3) . . . . ?
N3 C3 C4 N2 178.4(2) . . . . ?
N1 C3 C4 N4 177.4(2) . . . . ?
N3 C3 C4 N4 -2.3(4) . . . . ?
C4 N4 C5 C6 0.0(3) . . . . ?
N4 C5 C6 N2 0.0(3) . . . . ?
C4 N2 C6 C5 0.0(3) . . . . ?
Zn N2 C6 C5 179.5(2) . . . . ?
C11 N5 C7 C8 -1.4(4) . . . . ?
N5 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C12 179.2(2) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C12 C9 C10 C11 179.7(2) . . . . ?
C7 N5 C11 C10 0.2(4) . . . . ?
C9 C10 C11 N5 1.4(4) . . . . ?
C10 C9 C12 O2 8.3(3) . . . . ?
C8 C9 C12 O2 -170.2(2) . . . . ?
C10 C9 C12 O1 -172.2(2) . . . . ?
C8 C9 C12 O1 9.2(3) . . . . ?
