Electrical Conductivity and Luminescence in Coordination Polymers Based on Copper(I)-Halides and Sulfur-Pyrimidine Ligands
Almudena Gallego; Oscar Castillo; Carlos J. Gómez-García; Félix Zamora; Salomé Delgado; Inorganic Chemistry 51 (2012) 718–727; doi:10.1021/ic202255w

data_4327915
_publ_contact_author
;
 Salom\'e Delgado. Departamento de Qu\'imica Inorg\'anica.
 Universidad Aut\'onoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       salome.delgado@uam.es
_publ_contact_author_fax         '+34-914 974 833'
_publ_contact_author_phone       '+34-946 974 846'
_publ_section_title
;
 Electrical Conductivity and Luminescence in Coordination Polymers Based
 on Copper(I)-Halides and Sulfur-Pyrimidine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              718
_journal_page_last               727
_journal_paper_doi               10.1021/ic202255w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 H4 Cu2 I2 N2 S'
_chemical_formula_weight         493.03
_chemical_name_systematic
; 
catena-[(mu-iodido)(mu3-iodido)(mu3-pyrimidine-2-thione-KN:KS:KS)dicopper(I)]
;
_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           SHELXL97
_cell_angle_alpha                97.410(2)
_cell_angle_beta                 100.887(2)
_cell_angle_gamma                111.137(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3069(4)
_cell_length_b                   8.0037(4)
_cell_length_c                   8.5871(4)
_cell_measurement_reflns_used    14360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.09
_cell_volume                     449.20(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14360
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.772
_exptl_absorpt_correction_T_max  0.2018
_exptl_absorpt_correction_T_min  0.1568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Bruker (2008). SADABS, APEX2 and SAINT. 
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.645
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0000P)^2^+5.2733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                1754
_reflns_number_total             1785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202255w_si_001_5.cif
_cod_data_source_block           compound7
_cod_database_code               4327915