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_4327911
_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_moiety         'C8 H6 Br2 Cu N4 O S'
_chemical_formula_structural     'C8 H6 Br2 Cu N4 O S'
_chemical_formula_sum            'C8 H6 Br2 Cu N4 O S'
_chemical_formula_weight         429.59
_chemical_name_systematic
; 
di(mu-bromido)di(bromido)
bis[2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carbaldehyde-k2N,N']
dicopper(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0317(3)
_cell_length_b                   9.8261(3)
_cell_length_c                   12.7639(4)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.17
_cell_measurement_theta_min      4.85
_cell_volume                     1144.70(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        71.16
_diffrn_reflns_theta_max         71.17
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    12.495
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.656
_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            brown
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0782P)^2^+10.9742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                1914
_reflns_number_total             2161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202255w_si_001_1.cif
_cod_data_source_block           compound2
_cod_database_code               4327911