#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504700.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_4504700
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 O4, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Cd N8 O8 W0'
_chemical_formula_weight         564.65
_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                95.115(3)
_cell_angle_beta                 104.819(3)
_cell_angle_gamma                114.478(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7751(18)
_cell_length_b                   7.9949(18)
_cell_length_c                   9.853(2)
_cell_measurement_reflns_used    1290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.87
_cell_volume                     525.5(2)
_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 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3577
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.794
_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    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0414
_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)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                2401
_reflns_number_total             2507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050473nsi20050914_035254.cif
_cod_data_source_block           complex_2
_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               4504700
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 0.0488(5) 0.3213(5) 0.2935(4) 0.0181(7) Uani 1 1 d .
C2 C 0.2017(5) 0.4866(5) 0.3772(4) 0.0195(7) Uani 1 1 d .
C3 C 0.3016(5) 0.3660(4) 0.2227(3) 0.0150(6) Uani 1 1 d .
C4 C 0.4155(5) 0.3349(4) 0.1355(3) 0.0153(6) Uani 1 1 d .
C5 C 0.6496(5) 0.3493(5) 0.0462(4) 0.0200(7) Uani 1 1 d .
C6 C 0.4751(5) 0.1993(5) -0.0340(4) 0.0180(7) Uani 1 1 d .
C7 C 0.9746(5) 0.8845(5) 0.4257(3) 0.0169(7) Uani 1 1 d .
C8 C 0.8523(5) 0.9353(5) 0.4942(3) 0.0169(7) Uani 1 1 d .
Cd1 Cd 0.0000 0.0000 0.0000 0.01444(12) Uani 1 2 d S
N1 N 0.1129(4) 0.2456(4) 0.1969(3) 0.0158(6) Uani 1 1 d .
N2 N 0.3621(4) 0.5135(4) 0.3309(3) 0.0177(6) Uani 1 1 d .
N3 N 0.3273(4) 0.1908(4) 0.0221(3) 0.0165(6) Uani 1 1 d .
N4 N 0.6104(4) 0.4343(4) 0.1534(3) 0.0177(6) Uani 1 1 d .
O1 O 0.9410(3) 0.7442(3) 0.3372(2) 0.0205(5) Uani 1 1 d .
O2 O 0.6701(3) 0.8556(3) 0.4821(2) 0.0197(5) Uani 1 1 d .
O1W O 0.1291(4) -0.1762(4) 0.1363(3) 0.0217(5) Uani 1 1 d .
O2W O 0.5141(4) 1.0716(4) 0.3288(3) 0.0250(6) Uani 1 1 d .
H1 H -0.083(5) 0.258(5) 0.292(3) 0.009(8) Uiso 1 1 d .
H2 H 0.216(5) 0.573(5) 0.460(4) 0.019(9) Uiso 1 1 d .
H1W1 H 0.229(7) -0.116(7) 0.174(5) 0.040(15) Uiso 1 1 d .
H1W2 H 0.451(6) 1.104(6) 0.376(5) 0.029(12) Uiso 1 1 d .
H2N H 0.469(6) 0.605(6) 0.360(4) 0.030(12) Uiso 1 1 d .
H2W1 H 0.069(6) -0.199(6) 0.193(5) 0.029(12) Uiso 1 1 d .
H2W2 H 0.558(8) 0.995(8) 0.364(5) 0.059(17) Uiso 1 1 d .
H4N H 0.689(6) 0.523(6) 0.214(4) 0.017(10) Uiso 1 1 d .
H5 H 0.774(5) 0.394(5) 0.034(4) 0.015(9) Uiso 1 1 d .
H6 H 0.449(5) 0.109(5) -0.111(4) 0.013(9) 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 0.0000 '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 109.5(3) . .
C2 C1 H1 131(2) . .
N1 C1 H1 120(2) . .
C1 C2 N2 106.0(3) . .
C1 C2 H2 133(2) . .
N2 C2 H2 121(2) . .
N1 C3 N2 111.3(3) . .
N1 C3 C4 120.8(3) . .
N2 C3 C4 127.8(3) . .
N3 C4 N4 111.1(3) . .
N3 C4 C3 120.4(3) . .
N4 C4 C3 128.5(3) . .
C6 C5 N4 106.9(3) . .
C6 C5 H5 129(2) . .
N4 C5 H5 124(2) . .
C5 C6 N3 109.0(3) . .
C5 C6 H6 130(2) . .
N3 C6 H6 121(2) . .
O1 C7 C8 134.0(3) . .
O1 C7 C8 136.6(3) . 2_776
C8 C7 C8 89.3(3) . 2_776
O2 C8 C7 133.2(3) . .
O2 C8 C7 136.1(3) . 2_776
C7 C8 C7 90.7(3) . 2_776
N3 Cd1 N3 180.0(2) 2 .
N3 Cd1 N1 74.70(9) 2 2
N3 Cd1 N1 105.30(9) . 2
N3 Cd1 N1 105.30(9) 2 .
N3 Cd1 N1 74.70(9) . .
N1 Cd1 N1 180.0 2 .
N3 Cd1 O1W 85.12(10) 2 2
N3 Cd1 O1W 94.88(10) . 2
N1 Cd1 O1W 93.90(9) 2 2
N1 Cd1 O1W 86.10(9) . 2
N3 Cd1 O1W 94.88(10) 2 .
N3 Cd1 O1W 85.12(10) . .
N1 Cd1 O1W 86.10(9) 2 .
N1 Cd1 O1W 93.90(9) . .
O1W Cd1 O1W 180.00(9) 2 .
C3 N1 C1 105.8(3) . .
C3 N1 Cd1 111.6(2) . .
C1 N1 Cd1 142.3(2) . .
C3 N2 C2 107.4(3) . .
C3 N2 H2N 127(3) . .
C2 N2 H2N 125(3) . .
C4 N3 C6 105.9(3) . .
C4 N3 Cd1 112.2(2) . .
C6 N3 Cd1 141.5(2) . .
C4 N4 C5 107.2(3) . .
C4 N4 H4N 127(3) . .
C5 N4 H4N 126(3) . .
Cd1 O1W H1W1 107(4) . .
Cd1 O1W H2W1 104(3) . .
H1W1 O1W H2W1 108(5) . .
H1W2 O2W H2W2 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.357(5) .
C1 N1 1.382(4) .
C1 H1 0.93(3) .
C2 N2 1.377(5) .
C2 H2 0.97(4) .
C3 N1 1.319(4) .
C3 N2 1.345(4) .
C3 C4 1.456(4) .
C4 N3 1.330(4) .
C4 N4 1.341(4) .
C5 C6 1.356(5) .
C5 N4 1.370(4) .
C5 H5 0.93(4) .
C6 N3 1.377(4) .
C6 H6 0.92(4) .
C7 O1 1.246(4) .
C7 C8 1.457(4) .
C7 C8 1.469(4) 2_776
C8 O2 1.257(4) .
C8 C7 1.469(4) 2_776
Cd1 N3 2.301(3) 2
Cd1 N3 2.301(3) .
Cd1 N1 2.326(3) 2
Cd1 N1 2.326(3) .
Cd1 O1W 2.370(3) 2
Cd1 O1W 2.370(3) .
N2 H2N 0.80(4) .
N4 H4N 0.78(4) .
O1W H1W1 0.70(5) .
O1W H2W1 0.80(4) .
O2W H1W2 0.85(5) .
O2W H2W2 0.87(5) .
