#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332445
loop_
_publ_author_name
'Amo-Ochoa, Pilar'
'Rodríguez-Tapiador, M Isabel'
'Castillo, Oscar'
'Olea, David'
'Guijarro, Alejandro'
'Alexandre, Simone S.'
'Gómez-Herrero, Julio'
'Zamora, Félix'
_publ_contact_author
;
 Universidad Autonoma de Madrid. Departamento de Quimica Inorganica. 
 Facultad de Ciencias, Ctra. de Colmenar Viejo, Km 15,
 E-28049 Madrid, Spain
;
_publ_section_title
;
 Assembling of Dimeric Entities of Cd(II) with 6-Mercaptopurine to Afford
 One-Dimensional Coordination Polymers:  Synthesis and Scanning
 Probe Microscopy Characterization
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7642
_journal_page_last               7650
_journal_paper_doi               10.1021/ic060384f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_iupac          '[Cd2(C5H2N4S)4(NO3)2](NO3)2'
_chemical_formula_moiety         'C20 H16 Cd2 N18 O6 S4, 2(N1 O3)'
_chemical_formula_sum            'C20 H16 Cd2 N20 O12 S4'
_chemical_formula_weight         1081.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.024(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1777(1)
_cell_length_b                   10.3363(1)
_cell_length_c                   22.9074(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1695.33(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10585
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    13.189
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.03'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0243
_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)+(0.0367P)²+0.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                2873
_reflns_number_total             3111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060384fsup1.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.49153(3) 0.547932(17) 0.091229(8) 0.03647(8) Uani 1 1 d
N1A N 0.4821(3) 0.8537(2) -0.05737(10) 0.0362(5) Uani 1 1 d
H1A H 0.383(5) 0.865(3) -0.0791(15) 0.050(10) Uiso 1 1 d
C2A C 0.6167(4) 0.9439(3) -0.06403(13) 0.0404(6) Uani 1 1 d
H2A H 0.593(4) 1.003(3) -0.0952(13) 0.038(7) Uiso 1 1 d
N3A N 0.7757(3) 0.9519(2) -0.03254(11) 0.0400(5) Uani 1 1 d
C4A C 0.7939(4) 0.8594(2) 0.00910(11) 0.0343(5) Uani 1 1 d
C5A C 0.6621(3) 0.7646(2) 0.01871(11) 0.0313(5) Uani 1 1 d
C6A C 0.4968(4) 0.7576(2) -0.01668(11) 0.0323(5) Uani 1 1 d
S6A S 0.33127(9) 0.64058(6) -0.01254(3) 0.03709(15) Uani 1 1 d
N7A N 0.7258(3) 0.6860(2) 0.06458(10) 0.0358(5) Uani 1 1 d
C8A C 0.8909(4) 0.7332(3) 0.08154(13) 0.0426(6) Uani 1 1 d
H8A H 0.963(5) 0.699(3) 0.1116(15) 0.047(9) Uiso 1 1 d
N9A N 0.9380(3) 0.8365(2) 0.04910(11) 0.0421(5) Uani 1 1 d
H9A H 1.043(5) 0.880(4) 0.0527(17) 0.065(11) Uiso 1 1 d
N1B N 0.2243(3) 0.2075(2) 0.18489(10) 0.0352(5) Uani 1 1 d
H1B H 0.123(5) 0.186(3) 0.1760(15) 0.050(10) Uiso 1 1 d
C2B C 0.3076(4) 0.1358(3) 0.22911(13) 0.0384(6) Uani 1 1 d
H2B H 0.231(4) 0.074(3) 0.2425(13) 0.036(8) Uiso 1 1 d
N3B N 0.4770(3) 0.1521(2) 0.25249(10) 0.0390(5) Uani 1 1 d
C4B C 0.5668(4) 0.2491(2) 0.22675(11) 0.0335(5) Uani 1 1 d
C5B C 0.4914(3) 0.3272(2) 0.18168(11) 0.0307(5) Uani 1 1 d
C6B C 0.3075(3) 0.3104(2) 0.15947(11) 0.0314(5) Uani 1 1 d
S6B S 0.19637(9) 0.40361(7) 0.10703(3) 0.03906(16) Uani 1 1 d
N7B N 0.6229(3) 0.4155(2) 0.16564(10) 0.0345(5) Uani 1 1 d
C8B C 0.7715(4) 0.3903(3) 0.20060(12) 0.0381(6) Uani 1 1 d
H8B H 0.882(5) 0.433(3) 0.2004(15) 0.044(9) Uiso 1 1 d
N9B N 0.7453(3) 0.2902(2) 0.23773(10) 0.0378(5) Uani 1 1 d
H9B H 0.833(5) 0.261(3) 0.2640(16) 0.053(10) Uiso 1 1 d
N1 N 0.3799(3) 0.7759(2) 0.16402(10) 0.0367(5) Uani 1 1 d
O1 O 0.4898(3) 0.68321(18) 0.17822(9) 0.0450(5) Uani 1 1 d
O2 O 0.3043(3) 0.7757(2) 0.11362(10) 0.0593(6) Uani 1 1 d
O3 O 0.3563(3) 0.8614(2) 0.19989(11) 0.0592(6) Uani 1 1 d
N2 N 0.8346(3) 0.0241(2) 0.15593(12) 0.0427(6) Uani 1 1 d
O4 O 0.8520(3) 0.12897(19) 0.12861(10) 0.0513(5) Uani 1 1 d
O5 O 0.9537(4) -0.0063(3) 0.19325(16) 0.0966(12) Uani 1 1 d
O6 O 0.6967(3) -0.0446(2) 0.14434(12) 0.0645(7) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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_3
N7A Cd1 N7B 106.86(7) .
N7A Cd1 O1 84.69(7) .
N7B Cd1 O1 76.35(7) .
N7A Cd1 S6B 171.29(6) .
N7B Cd1 S6B 81.67(5) .
O1 Cd1 S6B 99.34(5) .
N7A Cd1 S6A 79.90(5) .
N7B Cd1 S6A 164.26(6) .
O1 Cd1 S6A 118.91(5) .
S6B Cd1 S6A 91.40(2) .
N7A Cd1 S6A 84.01(6) 3_665
N7B Cd1 S6A 83.75(6) 3_665
O1 Cd1 S6A 153.13(5) 3_665
S6B Cd1 S6A 95.38(2) 3_665
S6A Cd1 S6A 82.85(2) 3_665
C2A N1A C6A 123.8(2) .
C2A N1A H1A 114(2) .
C6A N1A H1A 122(2) .
N3A C2A N1A 125.5(3) .
N3A C2A H2A 118.5(19) .
N1A C2A H2A 115.9(19) .
C2A N3A C4A 112.4(2) .
N3A C4A N9A 129.3(2) .
N3A C4A C5A 125.3(2) .
N9A C4A C5A 105.4(2) .
N7A C5A C4A 110.1(2) .
N7A C5A C6A 129.5(2) .
C4A C5A C6A 120.4(2) .
N1A C6A C5A 112.5(2) .
N1A C6A S6A 122.4(2) .
C5A C6A S6A 125.0(2) .
C6A S6A Cd1 92.56(9) .
C6A S6A Cd1 95.82(9) 3_665
Cd1 S6A Cd1 97.15(2) 3_665
C8A N7A C5A 104.5(2) .
C8A N7A Cd1 143.67(19) .
C5A N7A Cd1 110.79(16) .
N7A C8A N9A 112.6(3) .
N7A C8A H8A 122(2) .
N9A C8A H8A 125(2) .
C4A N9A C8A 107.5(2) .
C4A N9A H9A 126(3) .
C8A N9A H9A 127(3) .
C2B N1B C6B 123.9(2) .
C2B N1B H1B 113(3) .
C6B N1B H1B 123(3) .
N3B C2B N1B 125.8(3) .
N3B C2B H2B 121(2) .
N1B C2B H2B 113(2) .
C2B N3B C4B 112.1(2) .
N3B C4B N9B 128.7(2) .
N3B C4B C5B 125.6(2) .
N9B C4B C5B 105.6(2) .
N7B C5B C4B 110.1(2) .
N7B C5B C6B 129.3(2) .
C4B C5B C6B 120.6(2) .
N1B C6B C5B 111.9(2) .
N1B C6B S6B 123.0(2) .
C5B C6B S6B 125.11(19) .
C6B S6B Cd1 94.37(9) .
C8B N7B C5B 104.4(2) .
C8B N7B Cd1 146.15(18) .
C5B N7B Cd1 109.47(16) .
N7B C8B N9B 112.9(2) .
N7B C8B H8B 125(2) .
N9B C8B H8B 122(2) .
C4B N9B C8B 107.0(2) .
C4B N9B H9B 129(2) .
C8B N9B H9B 124(2) .
O3 N1 O2 123.5(3) .
O3 N1 O1 119.0(2) .
O2 N1 O1 117.4(2) .
N1 O1 Cd1 105.22(16) .
O5 N2 O6 121.4(3) .
O5 N2 O4 119.0(3) .
O6 N2 O4 119.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7A 2.319(2) .
Cd1 N7B 2.333(2) .
Cd1 O1 2.435(2) .
Cd1 S6B 2.6367(7) .
Cd1 S6A 2.7399(7) .
Cd1 S6A 2.9975(7) 3_665
N1A C2A 1.359(3) .
N1A C6A 1.361(3) .
N1A H1A 0.85(4) .
C2A N3A 1.309(4) .
C2A H2A 0.94(3) .
N3A C4A 1.350(3) .
C4A N9A 1.354(4) .
C4A C5A 1.390(3) .
C5A N7A 1.381(3) .
C5A C6A 1.391(4) .
C6A S6A 1.703(3) .
S6A Cd1 2.9975(7) 3_665
N7A C8A 1.315(4) .
C8A N9A 1.357(4) .
C8A H8A 0.90(3) .
N9A H9A 0.87(4) .
N1B C2B 1.359(4) .
N1B C6B 1.370(3) .
N1B H1B 0.77(4) .
C2B N3B 1.305(4) .
C2B H2B 0.91(3) .
N3B C4B 1.350(3) .
C4B N9B 1.357(3) .
C4B C5B 1.390(4) .
C5B N7B 1.381(3) .
C5B C6B 1.391(4) .
C6B S6B 1.695(3) .
N7B C8B 1.314(4) .
C8B N9B 1.361(4) .
C8B H8B 0.91(3) .
N9B H9B 0.89(4) .
N1 O3 1.227(3) .
N1 O2 1.241(3) .
N1 O1 1.269(3) .
N2 O5 1.207(4) .
N2 O6 1.232(3) .
N2 O4 1.262(3) .
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
N9A H9A N3A 0.87(4) 2.24(4) 3.043(3) 153(3) 3_775
N9B H9B O1 0.89(4) 1.95(4) 2.834(3) 175(3) 2_645
N1B H1B O4 0.77(4) 2.24(4) 2.996(3) 166(3) 1_455
N1A H1A O4 0.85(4) 1.97(4) 2.810(3) 173(3) 3_665
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_4
C6A N1A C2A N3A -0.7(5) . .
N1A C2A N3A C4A -0.5(4) . .
C2A N3A C4A N9A 179.3(3) . .
C2A N3A C4A C5A 0.2(4) . .
N3A C4A C5A N7A 179.9(2) . .
N9A C4A C5A N7A 0.6(3) . .
N3A C4A C5A C6A 1.4(4) . .
N9A C4A C5A C6A -177.9(2) . .
C2A N1A C6A C5A 2.1(4) . .
C2A N1A C6A S6A -176.0(2) . .
N7A C5A C6A N1A 179.5(3) . .
C4A C5A C6A N1A -2.3(4) . .
N7A C5A C6A S6A -2.6(4) . .
C4A C5A C6A S6A 175.6(2) . .
N1A C6A S6A Cd1 -170.9(2) . .
C5A C6A S6A Cd1 11.3(2) . .
N1A C6A S6A Cd1 91.6(2) . 3_665
C5A C6A S6A Cd1 -86.2(2) . 3_665
N7A Cd1 S6A C6A -11.04(10) . .
N7B Cd1 S6A C6A -128.0(2) . .
O1 Cd1 S6A C6A 67.09(10) . .
S6B Cd1 S6A C6A 168.56(9) . .
S6A Cd1 S6A C6A -96.19(9) 3_665 .
N7A Cd1 S6A Cd1 85.15(6) . 3_665
N7B Cd1 S6A Cd1 -31.8(2) . 3_665
O1 Cd1 S6A Cd1 163.28(6) . 3_665
S6B Cd1 S6A Cd1 -95.24(2) . 3_665
S6A Cd1 S6A Cd1 0.0 3_665 3_665
C4A C5A N7A C8A 0.0(3) . .
C6A C5A N7A C8A 178.3(3) . .
C4A C5A N7A Cd1 171.02(17) . .
C6A C5A N7A Cd1 -10.6(3) . .
N7B Cd1 N7A C8A -17.3(4) . .
O1 Cd1 N7A C8A 56.7(3) . .
S6A Cd1 N7A C8A 177.3(3) . .
S6A Cd1 N7A C8A -98.9(3) 3_665 .
N7B Cd1 N7A C5A 177.40(16) . .
O1 Cd1 N7A C5A -108.61(17) . .
S6A Cd1 N7A C5A 12.03(16) . .
S6A Cd1 N7A C5A 95.80(17) 3_665 .
C5A N7A C8A N9A -0.6(3) . .
Cd1 N7A C8A N9A -166.4(2) . .
N3A C4A N9A C8A 179.8(3) . .
C5A C4A N9A C8A -0.9(3) . .
N7A C8A N9A C4A 1.0(4) . .
C6B N1B C2B N3B -1.7(4) . .
N1B C2B N3B C4B -1.3(4) . .
C2B N3B C4B N9B -177.2(3) . .
C2B N3B C4B C5B 1.7(4) . .
N3B C4B C5B N7B -179.4(2) . .
N9B C4B C5B N7B -0.3(3) . .
N3B C4B C5B C6B 0.8(4) . .
N9B C4B C5B C6B 179.9(2) . .
C2B N1B C6B C5B 4.0(4) . .
C2B N1B C6B S6B -176.4(2) . .
N7B C5B C6B N1B 176.8(2) . .
C4B C5B C6B N1B -3.5(3) . .
N7B C5B C6B S6B -2.8(4) . .
C4B C5B C6B S6B 176.9(2) . .
N1B C6B S6B Cd1 -177.0(2) . .
C5B C6B S6B Cd1 2.6(2) . .
N7B Cd1 S6B C6B -1.49(10) . .
O1 Cd1 S6B C6B -76.08(10) . .
S6A Cd1 S6B C6B 164.32(9) . .
S6A Cd1 S6B C6B 81.37(9) 3_665 .
C4B C5B N7B C8B -0.3(3) . .
C6B C5B N7B C8B 179.4(3) . .
C4B C5B N7B Cd1 -178.93(16) . .
C6B C5B N7B Cd1 0.8(3) . .
N7A Cd1 N7B C8B 4.9(4) . .
O1 Cd1 N7B C8B -75.1(3) . .
S6B Cd1 N7B C8B -176.9(3) . .
S6A Cd1 N7B C8B 118.5(3) . .
S6A Cd1 N7B C8B 86.7(3) 3_665 .
N7A Cd1 N7B C5B -177.51(16) . .
O1 Cd1 N7B C5B 102.45(17) . .
S6B Cd1 N7B C5B 0.66(15) . .
S6A Cd1 N7B C5B -64.0(3) . .
S6A Cd1 N7B C5B -95.73(16) 3_665 .
C5B N7B C8B N9B 0.9(3) . .
Cd1 N7B C8B N9B 178.5(2) . .
N3B C4B N9B C8B 179.9(3) . .
C5B C4B N9B C8B 0.8(3) . .
N7B C8B N9B C4B -1.1(3) . .
O3 N1 O1 Cd1 -178.3(2) . .
O2 N1 O1 Cd1 0.4(3) . .
N7A Cd1 O1 N1 86.52(16) . .
N7B Cd1 O1 N1 -164.68(17) . .
S6B Cd1 O1 N1 -85.69(15) . .
S6A Cd1 O1 N1 11.15(17) . .
S6A Cd1 O1 N1 151.97(12) 3_665 .
