#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504699.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_4504699
loop_
_publ_author_name
'Ghosh, A. K.'
'Jana, A. D.'
'Ghoshal, D.'
'Mostafa, G.'
'Chaudhuri, N. Ray'
_publ_section_title
;
 Toward the Recognition of Enolates/Dicarboxylates:  Syntheses and
 X-ray Crystal Structures of Supramolecular Architectures of Zn(II)/Cd(II)
 Using 2,2‘-Biimidazole
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              701
_journal_paper_doi               10.1021/cg050473n
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C12 H16 N8 O2 Zn, C4 O4, 2(H2 O)'
_chemical_formula_sum            'C16 H20 N8 O8 Zn'
_chemical_formula_weight         517.63
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.491(2)
_cell_angle_beta                 105.737(2)
_cell_angle_gamma                114.892(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6749(8)
_cell_length_b                   7.9808(8)
_cell_length_c                   9.8880(10)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.90
_cell_volume                     513.30(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon2003 (Spek, 2003)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3446
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'XPREP' -  A PROGRAM FOR DATA PREPARATION & RECIPROCAL SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0361
_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)+(0.0417P)²+0.2853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2286
_reflns_number_total             2441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050473nsi20050914_035254.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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4504699
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
C1 C 0.0255(3) 0.2953(3) 0.2800(2) 0.0152(4) Uani 1 1 d .
C2 C 0.1794(3) 0.4664(3) 0.3660(2) 0.0167(4) Uani 1 1 d .
C3 C 0.2884(3) 0.3532(3) 0.2161(2) 0.0131(4) Uani 1 1 d .
C4 C 0.4021(3) 0.3239(3) 0.1289(2) 0.0127(3) Uani 1 1 d .
C5 C 0.6350(3) 0.3378(3) 0.0359(2) 0.0155(4) Uani 1 1 d .
C6 C 0.4519(3) 0.1836(3) -0.0437(2) 0.0147(4) Uani 1 1 d .
C7 C 0.9729(3) 0.8845(2) 0.4241(2) 0.0122(3) Uani 1 1 d .
C8 C 0.8489(3) 0.9321(2) 0.4929(2) 0.0124(3) Uani 1 1 d .
N1 N 0.0962(2) 0.2245(2) 0.18655(17) 0.0134(3) Uani 1 1 d .
N2 N 0.3458(2) 0.5022(2) 0.32444(18) 0.0152(3) Uani 1 1 d .
N3 N 0.3056(2) 0.1766(2) 0.01500(17) 0.0130(3) Uani 1 1 d .
N4 N 0.6012(2) 0.4259(2) 0.14504(18) 0.0136(3) Uani 1 1 d .
O1 O 0.9390(2) 0.74456(18) 0.33265(15) 0.0158(3) Uani 1 1 d .
O2 O 0.66296(19) 0.84868(18) 0.48019(15) 0.0156(3) Uani 1 1 d .
O1W O 0.1172(2) -0.1622(2) 0.12793(16) 0.0163(3) Uani 1 1 d .
O2W O 0.5138(2) 0.0732(2) 0.32801(17) 0.0212(3) Uani 1 1 d .
Zn1 Zn 0.0000 0.0000 0.0000 0.01244(10) Uani 1 2 d S
H1 H -0.110(4) 0.238(3) 0.276(3) 0.018(6) Uiso 1 1 d .
H2 H 0.181(3) 0.552(3) 0.438(3) 0.016(6) Uiso 1 1 d .
H1W1 H 0.238(4) -0.093(4) 0.174(3) 0.025(7) Uiso 1 1 d .
H1W2 H 0.463(4) 0.100(4) 0.377(3) 0.031(8) Uiso 1 1 d .
H2N H 0.469(4) 0.607(4) 0.364(3) 0.027(7) Uiso 1 1 d .
H2W1 H 0.065(4) -0.195(4) 0.182(3) 0.020(7) Uiso 1 1 d .
H2W2 H 0.558(5) 0.011(4) 0.365(3) 0.035(8) Uiso 1 1 d .
H4N H 0.696(4) 0.528(4) 0.215(3) 0.023(6) Uiso 1 1 d .
H5 H 0.763(4) 0.384(3) 0.026(3) 0.023(6) Uiso 1 1 d .
H6 H 0.421(4) 0.096(3) -0.124(3) 0.021(6) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
C2 C1 N1 108.93(17) . .
C2 C1 H1 127.4(15) . .
N1 C1 H1 123.4(15) . .
C1 C2 N2 106.82(17) . .
C1 C2 H2 130.6(14) . .
N2 C2 H2 122.5(14) . .
N1 C3 N2 111.47(17) . .
N1 C3 C4 119.04(16) . .
N2 C3 C4 129.41(17) . .
N3 C4 N4 111.46(16) . .
N3 C4 C3 118.91(16) . .
N4 C4 C3 129.63(17) . .
C6 C5 N4 106.48(17) . .
C6 C5 H5 131.3(15) . .
N4 C5 H5 122.2(15) . .
C5 C6 N3 109.22(17) . .
C5 C6 H6 128.8(15) . .
N3 C6 H6 122.0(15) . .
O1 C7 C8 134.51(17) . .
O1 C7 C8 135.89(18) . 2_776
C8 C7 C8 89.60(15) . 2_776
O2 C8 C7 133.48(17) . .
O2 C8 C7 136.09(18) . 2_776
C7 C8 C7 90.40(15) . 2_776
C3 N1 C1 105.94(16) . .
C3 N1 Zn1 110.64(12) . .
C1 N1 Zn1 142.99(13) . .
C3 N2 C2 106.84(16) . .
C3 N2 H2N 128.3(17) . .
C2 N2 H2N 124.9(17) . .
C4 N3 C6 105.71(15) . .
C4 N3 Zn1 111.83(12) . .
C6 N3 Zn1 141.96(13) . .
C4 N4 C5 107.13(16) . .
C4 N4 H4N 127.7(17) . .
C5 N4 H4N 125.1(17) . .
Zn1 O1W H1W1 108.2(18) . .
Zn1 O1W H2W1 113(2) . .
H1W1 O1W H2W1 106(3) . .
H1W2 O2W H2W2 106(3) . .
N3 Zn1 N3 180.0 . 2
N3 Zn1 N1 100.63(6) . 2
N3 Zn1 N1 79.37(6) 2 2
N3 Zn1 N1 79.37(6) . .
N3 Zn1 N1 100.63(6) 2 .
N1 Zn1 N1 180.00(9) 2 .
N3 Zn1 O1W 87.22(6) . .
N3 Zn1 O1W 92.78(6) 2 .
N1 Zn1 O1W 86.49(6) 2 .
N1 Zn1 O1W 93.51(6) . .
N3 Zn1 O1W 92.78(6) . 2
N3 Zn1 O1W 87.22(6) 2 2
N1 Zn1 O1W 93.51(6) 2 2
N1 Zn1 O1W 86.49(6) . 2
O1W Zn1 O1W 180.00(8) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.363(3) .
C1 N1 1.378(2) .
C1 H1 0.93(2) .
C2 N2 1.371(3) .
C2 H2 0.93(2) .
C3 N1 1.323(2) .
C3 N2 1.347(2) .
C3 C4 1.449(3) .
C4 N3 1.326(2) .
C4 N4 1.348(2) .
C5 C6 1.366(3) .
C5 N4 1.374(3) .
C5 H5 0.93(2) .
C6 N3 1.381(2) .
C6 H6 0.91(3) .
C7 O1 1.252(2) .
C7 C8 1.456(2) .
C7 C8 1.471(2) 2_776
C8 O2 1.258(2) .
C8 C7 1.471(2) 2_776
N1 Zn1 2.1616(16) .
N2 H2N 0.91(3) .
N3 Zn1 2.1211(15) .
N4 H4N 0.89(3) .
O1W Zn1 2.1816(14) .
O1W H1W1 0.82(3) .
O1W H2W1 0.76(3) .
O2W H1W2 0.77(3) .
O2W H2W2 0.77(3) .
Zn1 N3 2.1211(15) 2
Zn1 N1 2.1616(16) 2
Zn1 O1W 2.1816(14) 2
