Semiconductive and Magnetic One-Dimensional Coordination Polymers of Cu(II) with Modified Nucleobases
Pilar Amo-Ochoa; Oscar Castillo; Carlos J. Gómez-García; Khaled Hassanein; Sandeep Verma; Jitendra Kumar; Félix Zamora; Inorganic Chemistry 52 (2013) 11428–11437; doi:10.1021/ic401758w

data_4336266
_publ_contact_author
;
 Pilar Amo-Ochoa. Departamento de Quimica Inorganica. 
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       pilar.amo@ehu.es
_publ_contact_author_fax         '+34-914 973 200'
_publ_contact_author_phone       '+34-914 974 833'
_publ_section_title
;
 Semiconductive and Magnetic One-Dimensional Coordination Polymers of
 Cu(II) with Modified Nucleobases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11428
_journal_page_last               11437
_journal_paper_doi               10.1021/ic401758w
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H22 Cu N4 O12, 4(H2 O)'
_chemical_formula_structural     'C14 H22 Cu N4 O12, 4(H2 O)'
_chemical_formula_sum            'C14 H30 Cu N4 O16'
_chemical_formula_weight         573.96
_chemical_name_systematic
;
tetraaquabis(thymine-1-acetato)copper(II) tetrahydrate}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3932(2)
_cell_length_b                   12.4324(4)
_cell_length_c                   11.1965(3)
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.99
_cell_measurement_theta_min      5.28
_cell_volume                     1165.57(6)
_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 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5227
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         5.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   numerical
_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            blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0520P)^2^+0.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                1802
_reflns_number_total             1877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401758w_si_002_1.cif
_cod_data_source_block           compound-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336266