Coordination Chemistry of 6-Thioguanine Derivatives with Cobalt: Toward Formation of Electrical Conductive One-Dimensional Coordination Polymers
Pilar Amo-Ochoa; Simone S. Alexandre; Samira Hribesh; Miguel A. Galindo; Oscar Castillo; Carlos J. Gómez-García; Andrew R. Pike; José M. Soler; Andrew Houlton; Félix Zamora; Inorganic Chemistry 52 (2013) 5290–5299; doi:10.1021/ic400237h

data_4334694
_publ_contact_author
;
 Felix Zamora. Departamento de Quimica Inorganica.
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       felix.zamora@uam.es
_publ_contact_author_fax         '+34-914 974 833'
_publ_contact_author_phone       '+34-914 973 962'
_publ_section_title
;
 Coordination Chemistry of 6-Thioguanine Derivatives with Cobalt: Toward
 Formation of Electrical Conductive One-Dimensional Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5290
_journal_page_last               5299
_journal_paper_doi               10.1021/ic400237h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_iupac          'C10 H12 Co N10 O2 S2'
_chemical_formula_moiety         'C10 H8 Co N10 S2, 2(H2 O)'
_chemical_formula_sum            'C10 H12 Co N10 O2 S2'
_chemical_formula_weight         425.33
_chemical_name_systematic
;
catena-(bis(mu-6-thioguaninato-N,S,S)cobalt(II) dihydrate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.236(10)
_cell_angle_beta                 96.556(7)
_cell_angle_gamma                100.513(8)
_cell_formula_units_Z            1
_cell_length_a                   3.6653(3)
_cell_length_b                   9.6754(12)
_cell_length_c                   11.3399(11)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      8.43
_cell_volume                     364.08(7)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2275
_diffrn_reflns_theta_full        75.64
_diffrn_reflns_theta_max         75.64
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.246
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       prism
_exptl_crystal_F_000             215
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0408
_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/[\s^2^(Fo^2^)+(0.0683P)^2^+0.0759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                1329
_reflns_number_total             1466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400237h_si_002_1.cif
_cod_data_source_block           compound-1
_cod_original_cell_volume        364.08(6)
_cod_database_code               4334694