Synthesis of Designed Conductive One-Dimensional Coordination Polymers of Ni(II) with 6-Mercaptopurine and 6-Thioguanine
Pilar Amo-Ochoa; Oscar Castillo; Simone S. Alexandre; Lorena Welte; Pedro J. de Pablo; M Isabel Rodríguez-Tapiador; Julio Gómez-Herrero; Félix Zamora; Inorganic Chemistry 48 (2009) 7931–7936; doi:10.1021/ic900896w

data_4302958
_publ_section_title
;
Synthesis of Designed Conductive One-Dimensional Coordination Polymers of
Ni(II) with 6-Mercaptopurine and 6-Thioguanine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7931
_journal_page_last               7936
_journal_paper_doi               10.1021/ic900896w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_iupac          'C10 H10 N8 Ni O2 S2'
_chemical_formula_moiety         'C10 H6 N8 Ni S2, 2(H2 O)'
_chemical_formula_sum            'C10 H10 N8 Ni O2 S2'
_chemical_formula_weight         397.09
_chemical_name_systematic
;
catena-(bis(mu-6-mercaptopurinato-N,S,S)nickel(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                111.246(11)
_cell_angle_beta                 95.740(10)
_cell_angle_gamma                99.951(13)
_cell_formula_units_Z            1
_cell_length_a                   3.6770(5)
_cell_length_b                   9.1056(11)
_cell_length_c                   11.121(2)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      3.72
_cell_volume                     336.41(9)
_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 0.870
_diffrn_measured_fraction_theta_max 0.870
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2522
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1423
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.965
_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            'dark blue'
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.671
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0226P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                605
_reflns_number_total             1423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900896w_si_001_1.cif
_cod_data_source_block           Ni-1
_cod_database_code               4302958