Synthesis, Crystal Structure, and Spectroscopic Characterization of trans-Bis[(μ-1,3-bis(4-pyridyl)propane)(μ-(3-thiopheneacetate-O)) (3-thiopheneacetate-O)]dicopper(II), {[Cu2(O2CCH2C4H3S)4μ-(BPP)2]}n: From a Dinuclear Paddle-Wheel Copper(II) Unit to a 2-D Coordination Polymer Involving Monatomic Carboxylate Bridges
Maria Vanda Marinho; Maria Irene Yoshida; Kassilio J. Guedes; Klaus Krambrock; Adailton J. Bortoluzzi; Manfredo Hörner; Flávia C. Machado; Wagner M. Teles; Inorganic Chemistry 43 (2004) 1539–1544; doi:10.1021/ic035251y

data_4310634
_publ_section_title
;
 Synthesis, Crystal Structure, and Spectroscopic Characterization of
 trans-Bis[(\m-1,3-bis(4-pyridyl)propane)(\m-(3-thiopheneacetate-O))
 (3-thiopheneacetate-O)]dicopper(II), {[Cu2(O2CCH2C4H3S)4\m-(BPP)2]}n:
 From a Dinuclear Paddle-Wheel Copper(II) Unit to a 2-D Coordination
 Polymer Involving Monatomic Carboxylate Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1539
_journal_page_last               1544
_journal_paper_doi               10.1021/ic035251y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C50 H48 Cu2 N4 O8 S4'
_chemical_formula_sum            'C50 H48 Cu2 N4 O8 S4'
_chemical_formula_weight         1088.24
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.733(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4253(10)
_cell_length_b                   10.9373(10)
_cell_length_c                   23.6378(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.1
_cell_volume                     2408.5(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4380
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2985
_reflns_number_total             4269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035251ysi20031029_063549.cif
_cod_data_source_block           CTB
_cod_database_code               4310634