Assembling of Dimeric Entities of Cd(II) with 6-Mercaptopurine to Afford One-Dimensional Coordination Polymers: Synthesis and Scanning Probe Microscopy Characterization
Amo-Ochoa, Pilar; Rodríguez-Tapiador, M Isabel; Castillo, Oscar; Olea, David; Guijarro, Alejandro; Alexandre, Simone S.; Gómez-Herrero, Julio; Zamora, Félix; Inorganic Chemistry 45 (2006) 7642–7650; doi:10.1021/ic060384f

data_4332445
_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:&#x00A0; 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/[\s^2^(Fo^2^)+(0.0367P)^2^+0.4993P] where P=(Fo^2^+2Fc^2^)/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