#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101774.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_8101774
loop_
_publ_author_name
'X.-S. Tai'
'L.-T. Wang'
'Y.-C. Zhang'
'Q.-G. Meng'
'C.-X. Du'
_publ_section_title
;
Crystal structure of tetrakis(μ₂-acetato)bis(2-amino-pyrimidine)
dizinc(II), Zn₂(CH₃COO)₄(C₄H₃N₂NH₂)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              277
_journal_page_last               278
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C16 H22 N6 O8 Zn2'
_chemical_formula_weight         557.14
_chemical_name_systematic
; 
 tetrakis(μ₂-acetato)bis(2-aminopyrimidine)dizinc(II)
;
_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                99.45(3)
_cell_angle_beta                 106.11(3)
_cell_angle_gamma                105.66(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7011(15)
_cell_length_b                   8.6774(17)
_cell_length_c                   8.9183(18)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     532.6(3)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Rigaku R-AXIS-IV'
_diffrn_measurement_method       omega/phi
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1592
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.6950
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0331
_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)+(0.0541P)²+0.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1489
_reflns_number_total             1592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1526.cff
_cod_data_source_block           taixs-P-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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        532.57(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101774
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57997(6) 0.58862(5) 0.89118(5) 0.02862(19) Uani 1 2 i d . . .
O1 O 0.7950(4) 0.6086(4) 1.0988(3) 0.0448(7) Uani 1 2 i d . . .
O2 O 0.6920(4) 0.4808(4) 1.2678(3) 0.0406(7) Uani 1 2 i d . . .
O3 O 0.5819(4) 0.3550(3) 0.8054(3) 0.0375(6) Uani 1 2 i d . . .
O4 O 0.4784(4) 0.2277(3) 0.9774(3) 0.0415(7) Uani 1 2 i d . . .
N1 N 0.7537(4) 0.7254(4) 0.7863(3) 0.0302(7) Uani 1 2 i d . . .
N2 N 0.8183(5) 0.8558(4) 0.5834(4) 0.0410(8) Uani 1 2 i d . . .
N3 N 0.5134(5) 0.6947(5) 0.5487(4) 0.0379(8) Uani 1 2 i d . . .
C1 C 0.9405(6) 0.7914(6) 0.8736(5) 0.0516(12) Uani 1 2 i d . . .
H1A H 0.9834 0.7696 0.9735 0.062 Uiso 1 2 i calc R . .
C2 C 1.0705(6) 0.8894(7) 0.8223(6) 0.0639(15) Uani 1 2 i d . . .
H2A H 1.2001 0.9338 0.8840 0.077 Uiso 1 2 i calc R . .
C3 C 1.0005(6) 0.9191(6) 0.6752(5) 0.0497(11) Uani 1 2 i d . . .
H3A H 1.0856 0.9874 0.6381 0.060 Uiso 1 2 i calc R . .
C4 C 0.6983(5) 0.7578(4) 0.6403(4) 0.0295(8) Uani 1 2 i d . . .
C5 C 0.8228(5) 0.5646(5) 1.2269(4) 0.0327(8) Uani 1 2 i d . . .
C6 C 1.0273(6) 0.6172(6) 1.3385(5) 0.0524(12) Uani 1 2 i d . . .
H6A H 1.1108 0.6803 1.2917 0.079 Uiso 1 2 i calc R . .
H6B H 1.0609 0.5207 1.3540 0.079 Uiso 1 2 i calc R . .
H6C H 1.0404 0.6839 1.4407 0.079 Uiso 1 2 i calc R . .
C7 C 0.5366(5) 0.2299(4) 0.8592(4) 0.0308(8) Uani 1 2 i d . . .
C8 C 0.5521(7) 0.0722(5) 0.7735(5) 0.0458(10) Uani 1 2 i d . . .
H8A H 0.5138 -0.0138 0.8249 0.069 Uiso 1 2 i calc R . .
H8B H 0.6823 0.0899 0.7783 0.069 Uiso 1 2 i calc R . .
H8C H 0.4701 0.0398 0.6627 0.069 Uiso 1 2 i calc R . .
H3E H 0.495(6) 0.698(5) 0.466(6) 0.038(13) Uiso 1 2 i d . . .
H3F H 0.444(6) 0.643(5) 0.588(5) 0.040(12) Uiso 1 2 i 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
O2 Zn1 O4 88.09(12) 2_667 2_667 ?
O2 Zn1 O3 88.02(12) 2_667 . ?
O4 Zn1 O3 158.27(11) 2_667 . ?
O2 Zn1 O1 157.66(11) 2_667 . ?
O4 Zn1 O1 87.48(13) 2_667 . ?
O3 Zn1 O1 88.03(12) . . ?
O2 Zn1 N1 105.66(11) 2_667 . ?
O4 Zn1 N1 100.54(12) 2_667 . ?
O3 Zn1 N1 101.10(11) . . ?
O1 Zn1 N1 96.68(12) . . ?
O2 Zn1 Zn1 88.47(8) 2_667 2_667 ?
O4 Zn1 Zn1 79.15(8) 2_667 2_667 ?
O3 Zn1 Zn1 79.38(7) . 2_667 ?
O1 Zn1 Zn1 69.19(8) . 2_667 ?
N1 Zn1 Zn1 165.87(9) . 2_667 ?
C5 O1 Zn1 141.8(3) . . ?
C5 O2 Zn1 116.5(2) . 2_667 ?
C7 O3 Zn1 127.9(2) . . ?
C7 O4 Zn1 128.6(2) . 2_667 ?
C1 N1 C4 116.6(3) . . ?
C1 N1 Zn1 116.4(2) . . ?
C4 N1 Zn1 127.0(3) . . ?
C3 N2 C4 117.1(3) . . ?
C4 N3 H3F 116(3) . . ?
C4 N3 H3E 114(4) . . ?
H3F N3 H3E 129(5) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 116.5(4) . . ?
C1 C2 H2A 121.8 . . ?
C3 C2 H2A 121.8 . . ?
N2 C3 C2 123.3(4) . . ?
N2 C3 H3A 118.4 . . ?
C2 C3 H3A 118.4 . . ?
N3 C4 N2 117.4(3) . . ?
N3 C4 N1 118.8(3) . . ?
N2 C4 N1 123.7(4) . . ?
O1 C5 O2 124.1(3) . . ?
O1 C5 C6 117.1(3) . . ?
O2 C5 C6 118.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 O3 124.7(3) . . ?
O4 C7 C8 118.2(3) . . ?
O3 C7 C8 117.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 O2 2.037(3) 2_667 ?
Zn1 O4 2.044(3) 2_667 ?
Zn1 O3 2.052(3) . ?
Zn1 O1 2.059(3) . ?
Zn1 N1 2.068(3) . ?
Zn1 Zn1 2.9890(11) 2_667 ?
O1 C5 1.244(4) . ?
O2 C5 1.254(5) . ?
O2 Zn1 2.037(3) 2_667 ?
O3 C7 1.260(4) . ?
O4 C7 1.256(4) . ?
O4 Zn1 2.044(3) 2_667 ?
N1 C1 1.338(5) . ?
N1 C4 1.354(5) . ?
N2 C3 1.318(6) . ?
N2 C4 1.346(5) . ?
N3 C4 1.335(5) . ?
N3 H3F 0.80(5) . ?
N3 H3E 0.72(5) . ?
C1 C2 1.363(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C5 C6 1.508(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.506(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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
N3 H3F O2 0.80(5) 2.12(5) 2.908(5) 169(4) 2_667
N3 H3E O3 0.72(5) 2.26(5) 2.965(5) 167(5) 2_666
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
O2 Zn1 O1 C5 1.8(7) 2_667 . . . ?
O4 Zn1 O1 C5 80.6(5) 2_667 . . . ?
O3 Zn1 O1 C5 -78.1(5) . . . . ?
N1 Zn1 O1 C5 -179.1(5) . . . . ?
Zn1 Zn1 O1 C5 1.3(4) 2_667 . . . ?
O2 Zn1 O3 C7 -92.4(3) 2_667 . . . ?
O4 Zn1 O3 C7 -12.5(5) 2_667 . . . ?
O1 Zn1 O3 C7 65.7(3) . . . . ?
N1 Zn1 O3 C7 162.1(3) . . . . ?
Zn1 Zn1 O3 C7 -3.5(3) 2_667 . . . ?
O2 Zn1 N1 C1 177.0(3) 2_667 . . . ?
O4 Zn1 N1 C1 86.0(3) 2_667 . . . ?
O3 Zn1 N1 C1 -92.0(3) . . . . ?
O1 Zn1 N1 C1 -2.7(3) . . . . ?
Zn1 Zn1 N1 C1 -1.4(6) 2_667 . . . ?
O2 Zn1 N1 C4 -1.6(3) 2_667 . . . ?
O4 Zn1 N1 C4 -92.6(3) 2_667 . . . ?
O3 Zn1 N1 C4 89.4(3) . . . . ?
O1 Zn1 N1 C4 178.7(3) . . . . ?
Zn1 Zn1 N1 C4 180.0(2) 2_667 . . . ?
C4 N1 C1 C2 1.2(7) . . . . ?
Zn1 N1 C1 C2 -177.5(4) . . . . ?
N1 C1 C2 C3 0.5(9) . . . . ?
C4 N2 C3 C2 0.2(7) . . . . ?
C1 C2 C3 N2 -1.3(9) . . . . ?
C3 N2 C4 N3 179.3(4) . . . . ?
C3 N2 C4 N1 1.8(6) . . . . ?
C1 N1 C4 N3 180.0(4) . . . . ?
Zn1 N1 C4 N3 -1.4(5) . . . . ?
C1 N1 C4 N2 -2.4(6) . . . . ?
Zn1 N1 C4 N2 176.2(3) . . . . ?
Zn1 O1 C5 O2 -2.1(7) . . . . ?
Zn1 O1 C5 C6 178.1(3) . . . . ?
Zn1 O2 C5 O1 1.2(5) 2_667 . . . ?
Zn1 O2 C5 C6 -179.0(3) 2_667 . . . ?
Zn1 O4 C7 O3 4.7(6) 2_667 . . . ?
Zn1 O4 C7 C8 -174.6(3) 2_667 . . . ?
Zn1 O3 C7 O4 1.0(6) . . . . ?
Zn1 O3 C7 C8 -179.7(3) . . . . ?
