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_4332446
_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          '[Ca(H2O)6][Cd(C5H2N4S)2]'
_chemical_formula_moiety         'C10 H4 Cd1 N8 S2, Ca H12 O6)'
_chemical_formula_sum            'C10 H16 Ca Cd N8 O6 S2'
_chemical_formula_weight         560.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 104.27(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.864(2)
_cell_length_b                   16.701(2)
_cell_length_c                   8.278(1)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      3.48
_cell_volume                     1857.6(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8008
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0260P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                1666
_reflns_number_total             2729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060384fsup2.cif
_cod_data_source_block           Compound3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H16 Ca1 Cd1 N8 O6 S2'
_cod_database_code               4332446