#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504704.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_4504704
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 Cd N8 O2, C4 H4 O4, 2(H2 O)'
_chemical_formula_sum            'C16 H24 Cd N8 O8'
_chemical_formula_weight         568.65
_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                95.080(2)
_cell_angle_beta                 95.424(2)
_cell_angle_gamma                112.680(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6450(8)
_cell_length_b                   7.9146(8)
_cell_length_c                   9.9039(10)
_cell_measurement_reflns_used    2359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.82
_cell_volume                     545.32(10)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3679
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.063
_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    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0306
_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)+(0.0404P)²+0.3698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2547
_reflns_number_total             2595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050473nsi20050914_035254.cif
_cod_data_source_block           complex_6
_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               4504704
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 -0.0329(3) 0.3069(3) 0.2667(3) 0.0182(5) Uani 1 1 d .
C2 C 0.1004(4) 0.4618(4) 0.3446(3) 0.0199(5) Uani 1 1 d .
C3 C 0.2406(3) 0.3477(3) 0.2019(2) 0.0137(4) Uani 1 1 d .
C4 C 0.3784(3) 0.3181(3) 0.1221(2) 0.0137(4) Uani 1 1 d .
C5 C 0.6397(3) 0.3429(3) 0.0362(2) 0.0169(5) Uani 1 1 d .
C6 C 0.4866(3) 0.1968(3) -0.0357(2) 0.0163(4) Uani 1 1 d .
Cd1 Cd 0.0000 0.0000 0.0000 0.01498(9) Uani 1 2 d S
N1 N 0.0559(3) 0.2352(3) 0.1766(2) 0.0154(4) Uani 1 1 d .
N2 N 0.2739(3) 0.4858(3) 0.3028(2) 0.0168(4) Uani 1 1 d .
N3 N 0.3233(3) 0.1830(3) 0.01831(19) 0.0142(4) Uani 1 1 d .
N4 N 0.5683(3) 0.4190(3) 0.1369(2) 0.0148(4) Uani 1 1 d .
O1W O 0.0886(3) -0.1723(3) 0.15903(18) 0.0187(3) Uani 1 1 d .
H1 H -0.169(4) 0.248(4) 0.266(3) 0.018(7) Uiso 1 1 d .
H2 H 0.085(5) 0.546(5) 0.414(3) 0.029(8) Uiso 1 1 d .
H1W1 H 0.192(5) -0.117(4) 0.200(3) 0.019(8) Uiso 1 1 d .
H2N H 0.378(6) 0.575(6) 0.336(4) 0.051(11) Uiso 1 1 d .
H2W1 H 0.010(5) -0.205(5) 0.215(4) 0.027(9) Uiso 1 1 d .
H4N H 0.631(5) 0.514(5) 0.206(4) 0.034(9) Uiso 1 1 d .
H5 H 0.764(5) 0.388(4) 0.026(3) 0.028(8) Uiso 1 1 d .
H6 H 0.484(4) 0.116(4) -0.106(3) 0.021(7) Uiso 1 1 d .
C7 C 0.7511(3) 0.8102(3) 0.4148(2) 0.0159(4) Uani 1 1 d .
C8 C 0.8990(3) 0.9734(3) 0.5111(3) 0.0193(5) Uani 1 1 d .
O1 O 0.8024(2) 0.7218(2) 0.32819(18) 0.0199(4) Uani 1 1 d .
O2 O 0.5787(2) 0.7745(2) 0.43151(19) 0.0217(4) Uani 1 1 d .
H8A H 0.893(5) 0.934(5) 0.610(4) 0.039(10) Uiso 1 1 d .
H8B H 0.857(5) 1.079(5) 0.509(3) 0.030(8) Uiso 1 1 d .
O2W O 0.4561(3) 0.0356(3) 0.3206(2) 0.0238(4) Uani 1 1 d .
H1W2 H 0.453(5) 0.104(5) 0.385(4) 0.032(9) Uiso 1 1 d .
H2W2 H 0.491(5) -0.047(5) 0.352(4) 0.035(10) 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'
Cd Cd -0.8080 1.2020 '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'
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 109.2(2) . .
C2 C1 H1 130.9(18) . .
N1 C1 H1 119.9(18) . .
C1 C2 N2 106.7(2) . .
C1 C2 H2 130(2) . .
N2 C2 H2 123(2) . .
N1 C3 N2 111.6(2) . .
N1 C3 C4 121.0(2) . .
N2 C3 C4 127.4(2) . .
N3 C4 N4 111.5(2) . .
N3 C4 C3 121.1(2) . .
N4 C4 C3 127.4(2) . .
C6 C5 N4 106.2(2) . .
C6 C5 H5 131(2) . .
N4 C5 H5 123(2) . .
C5 C6 N3 109.4(2) . .
C5 C6 H6 129.2(19) . .
N3 C6 H6 121.4(19) . .
N3 Cd1 N3 180.00(6) . 2
N3 Cd1 N1 75.02(7) . .
N3 Cd1 N1 104.98(7) 2 .
N3 Cd1 N1 104.98(7) . 2
N3 Cd1 N1 75.02(7) 2 2
N1 Cd1 N1 180.00(12) . 2
N3 Cd1 O1W 86.40(7) . .
N3 Cd1 O1W 93.60(7) 2 .
N1 Cd1 O1W 89.78(7) . .
N1 Cd1 O1W 90.22(7) 2 .
N3 Cd1 O1W 93.60(7) . 2
N3 Cd1 O1W 86.40(7) 2 2
N1 Cd1 O1W 90.22(7) . 2
N1 Cd1 O1W 89.78(7) 2 2
O1W Cd1 O1W 180.00(11) . 2
C3 N1 C1 105.53(19) . .
C3 N1 Cd1 111.17(15) . .
C1 N1 Cd1 143.28(16) . .
C3 N2 C2 107.0(2) . .
C3 N2 H2N 130(3) . .
C2 N2 H2N 123(3) . .
C4 N3 C6 105.94(19) . .
C4 N3 Cd1 111.55(14) . .
C6 N3 Cd1 142.35(16) . .
C4 N4 C5 106.96(19) . .
C4 N4 H4N 123(2) . .
C5 N4 H4N 130(2) . .
Cd1 O1W H1W1 113(2) . .
Cd1 O1W H2W1 111(2) . .
H1W1 O1W H2W1 109(3) . .
O1 C7 O2 124.7(2) . .
O1 C7 C8 120.4(2) . .
O2 C7 C8 114.9(2) . .
C8 C8 C7 116.4(3) 2_776 .
C8 C8 H8A 105(2) 2_776 .
C7 C8 H8A 106(2) . .
C8 C8 H8B 112.7(19) 2_776 .
C7 C8 H8B 107.4(19) . .
H8A C8 H8B 108(3) . .
H1W2 O2W H2W2 108(3) . .
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 1.379(3) .
C1 H1 0.96(3) .
C2 N2 1.375(3) .
C2 H2 0.96(3) .
C3 N1 1.332(3) .
C3 N2 1.342(3) .
C3 C4 1.451(3) .
C4 N3 1.324(3) .
C4 N4 1.346(3) .
C5 C6 1.367(3) .
C5 N4 1.380(3) .
C5 H5 0.90(3) .
C6 N3 1.374(3) .
C6 H6 0.89(3) .
Cd1 N3 2.3127(19) .
Cd1 N3 2.3127(19) 2
Cd1 N1 2.3187(19) .
Cd1 N1 2.3187(19) 2
Cd1 O1W 2.3853(18) .
Cd1 O1W 2.3853(18) 2
N2 H2N 0.85(4) .
N4 H4N 0.91(4) .
O1W H1W1 0.79(3) .
O1W H2W1 0.84(4) .
C7 O1 1.244(3) .
C7 O2 1.268(3) .
C7 C8 1.519(3) .
C8 C8 1.480(5) 2_776
C8 H8A 1.05(4) .
C8 H8B 1.00(3) .
O2W H1W2 0.81(4) .
O2W H2W2 0.87(4) .
