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_4327913
_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_iupac          '[Cu3(mu-Br)(mu-C4H3N2S)2]'
_chemical_formula_moiety         'C8 H6 Br Cu3 N4 S2'
_chemical_formula_sum            'C8 H6 Br Cu3 N4 S2'
_chemical_formula_weight         492.82
_chemical_name_systematic
;
poly-[(mu-bromido)bis(mu4-pyrimidine-2-thionato)tricopper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 120.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3368(3)
_cell_length_b                   7.6318(3)
_cell_length_c                   17.4468(6)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      3.00
_cell_volume                     1182.45(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4817
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.059
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Bruker (2008). SADABS, APEX2 and SAINT. 
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.768
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1708
_reflns_number_total             2343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202255w_si_001_3.cif
_cod_data_source_block           compound5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327913