#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504701.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_4504701
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, C5 H6 O4, 4(H2 O)'
_chemical_formula_sum            'C17 H30 N8 O10 Zn'
_chemical_formula_weight         571.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.597(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.837(2)
_cell_length_b                   7.4105(12)
_cell_length_c                   21.939(4)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.07
_cell_volume                     2412.1(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7848
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.802
_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    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0382
_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)+(0.0430P)²+3.1909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2595
_reflns_number_total             2956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050473nsi20050914_035254.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4504701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.59848(13) 0.8940(3) 0.52200(9) 0.0125(4) Uani 1 1 d .
C2 C 0.66655(14) 0.9791(3) 0.49231(9) 0.0132(4) Uani 1 1 d .
C3 C 0.64535(12) 0.7127(3) 0.45231(8) 0.0099(4) Uani 1 1 d .
C4 C 0.64976(13) 0.5484(3) 0.41686(8) 0.0111(4) Uani 1 1 d .
C5 C 0.68770(14) 0.3264(3) 0.35695(9) 0.0146(4) Uani 1 1 d .
C6 C 0.61429(14) 0.2778(3) 0.39016(9) 0.0136(4) Uani 1 1 d .
C7 C 0.86342(13) 0.8149(3) 0.32099(8) 0.0124(4) Uani 1 1 d .
C8 C 0.93550(14) 0.9147(3) 0.28587(9) 0.0145(4) Uani 1 1 d .
C9 C 1.0000 0.7972(4) 0.2500 0.0124(5) Uani 1 2 d S
N1 N 0.58545(11) 0.7255(2) 0.49685(7) 0.0119(3) Uani 1 1 d .
N2 N 0.69550(11) 0.8627(2) 0.44804(7) 0.0114(3) Uani 1 1 d .
N3 N 0.59068(11) 0.4181(2) 0.42786(7) 0.0119(3) Uani 1 1 d .
N4 N 0.70935(12) 0.4992(2) 0.37424(8) 0.0134(3) Uani 1 1 d .
O1 O 0.85573(10) 0.6464(2) 0.31600(6) 0.0161(3) Uani 1 1 d .
O2 O 0.81263(9) 0.9113(2) 0.35374(6) 0.0143(3) Uani 1 1 d .
O1W O 0.58844(10) 0.3627(2) 0.56678(7) 0.0149(3) Uani 1 1 d .
O2W O 0.35528(12) 0.8955(3) 0.21572(8) 0.0245(4) Uani 1 1 d .
O3W O 0.48956(12) 0.8870(2) 0.35581(7) 0.0192(3) Uani 1 1 d .
Zn1 Zn 0.5000 0.5000 0.5000 0.01088(11) Uani 1 2 d S
H1 H 0.5635(16) 0.937(4) 0.5534(11) 0.016(6) Uiso 1 1 d .
H2 H 0.6916(15) 1.097(3) 0.4966(10) 0.012(6) Uiso 1 1 d .
H1W1 H 0.6116(19) 0.430(4) 0.5883(13) 0.026(8) Uiso 1 1 d .
H1W2 H 0.308(2) 0.902(4) 0.1957(13) 0.036(9) Uiso 1 1 d .
H2N H 0.7361(16) 0.879(3) 0.4223(11) 0.017(6) Uiso 1 1 d .
H2W1 H 0.5597(19) 0.290(4) 0.5879(12) 0.028(7) Uiso 1 1 d .
H2W2 H 0.353(2) 0.980(5) 0.2426(16) 0.046(10) Uiso 1 1 d .
H1W3 H 0.454(3) 0.954(6) 0.3392(17) 0.060(12) Uiso 1 1 d .
H2W3 H 0.531(2) 0.876(4) 0.3328(13) 0.031(8) Uiso 1 1 d .
H4N H 0.7520(19) 0.552(4) 0.3620(12) 0.024(7) Uiso 1 1 d .
H5 H 0.7220(16) 0.261(3) 0.3268(11) 0.016(6) Uiso 1 1 d .
H6 H 0.5853(16) 0.165(4) 0.3894(11) 0.015(6) Uiso 1 1 d .
H8A H 0.9681(17) 0.991(3) 0.3144(12) 0.016(6) Uiso 1 1 d .
H8B H 0.902(2) 0.997(4) 0.2610(14) 0.032(8) Uiso 1 1 d .
H9A H 1.0338(14) 0.715(3) 0.2761(9) 0.009(5) 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 0.0033 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
C2 C1 N1 109.23(17) . .
C2 C1 H1 128.3(16) . .
N1 C1 H1 122.4(16) . .
C1 C2 N2 106.68(18) . .
C1 C2 H2 131.9(14) . .
N2 C2 H2 121.4(14) . .
N1 C3 N2 111.53(17) . .
N1 C3 C4 119.28(17) . .
N2 C3 C4 129.18(17) . .
N3 C4 N4 111.65(18) . .
N3 C4 C3 118.74(17) . .
N4 C4 C3 129.53(18) . .
C6 C5 N4 106.53(18) . .
C6 C5 H5 131.3(15) . .
N4 C5 H5 122.1(15) . .
C5 C6 N3 109.33(18) . .
C5 C6 H6 126.4(15) . .
N3 C6 H6 124.2(15) . .
O1 C7 O2 123.71(18) . .
O1 C7 C8 120.21(18) . .
O2 C7 C8 116.07(18) . .
C7 C8 C9 115.78(18) . .
C7 C8 H8A 107.8(15) . .
C9 C8 H8A 110.9(15) . .
C7 C8 H8B 103.6(18) . .
C9 C8 H8B 113.5(18) . .
H8A C8 H8B 104(2) . .
C8 C9 C8 110.1(2) 2_755 .
C8 C9 H9A 109.9(13) 2_755 .
C8 C9 H9A 112.2(13) . .
C3 N1 C1 105.48(16) . .
C3 N1 Zn1 112.05(13) . .
C1 N1 Zn1 142.22(13) . .
C3 N2 C2 107.07(16) . .
C3 N2 H2N 124.7(18) . .
C2 N2 H2N 128.3(18) . .
C4 N3 C6 105.52(16) . .
C4 N3 Zn1 110.10(13) . .
C6 N3 Zn1 144.28(14) . .
C4 N4 C5 106.98(17) . .
C4 N4 H4N 129(2) . .
C5 N4 H4N 124(2) . .
Zn1 O1W H1W1 112(2) . .
Zn1 O1W H2W1 111.4(18) . .
H1W1 O1W H2W1 108(3) . .
H1W2 O2W H2W2 106(3) . .
H1W3 O3W H2W3 107(3) . .
N1 Zn1 N1 180.0 . 5_666
N1 Zn1 N3 79.62(6) . .
N1 Zn1 N3 100.38(6) 5_666 .
N1 Zn1 N3 100.38(6) . 5_666
N1 Zn1 N3 79.62(6) 5_666 5_666
N3 Zn1 N3 180.0 . 5_666
N1 Zn1 O1W 88.07(6) . 5_666
N1 Zn1 O1W 91.93(6) 5_666 5_666
N3 Zn1 O1W 90.78(6) . 5_666
N3 Zn1 O1W 89.22(6) 5_666 5_666
N1 Zn1 O1W 91.93(6) . .
N1 Zn1 O1W 88.07(6) 5_666 .
N3 Zn1 O1W 89.22(6) . .
N3 Zn1 O1W 90.78(6) 5_666 .
O1W Zn1 O1W 180.00(6) 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.362(3) .
C1 N1 1.377(3) .
C1 H1 0.92(2) .
C2 N2 1.371(3) .
C2 H2 0.95(3) .
C3 N1 1.331(2) .
C3 N2 1.342(3) .
C3 C4 1.446(3) .
C4 N3 1.328(3) .
C4 N4 1.344(3) .
C5 C6 1.365(3) .
C5 N4 1.372(3) .
C5 H5 0.97(2) .
C6 N3 1.376(3) .
C6 H6 0.94(3) .
C7 O1 1.258(3) .
C7 O2 1.267(2) .
C7 C8 1.517(3) .
C8 C9 1.519(3) .
C8 H8A 0.97(3) .
C8 H8B 0.96(3) .
C9 C8 1.519(3) 2_755
C9 H9A 0.97(2) .
N1 Zn1 2.0995(17) .
N2 H2N 0.84(2) .
N3 Zn1 2.1744(16) .
N4 H4N 0.79(3) .
O1W Zn1 2.2052(15) .
O1W H1W1 0.77(3) .
O1W H2W1 0.83(3) .
O2W H1W2 0.82(3) .
O2W H2W2 0.86(4) .
O3W H1W3 0.81(4) .
O3W H2W3 0.81(3) .
Zn1 N1 2.0995(17) 5_666
Zn1 N3 2.1744(16) 5_666
Zn1 O1W 2.2052(15) 5_666
