Bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}phenolato)bis[(acetylacetonato)copper(II)]: a novel binuclear metallocycle
Xiao, Jing; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section C 67 (2011) m90–m92; doi:10.1107/S0108270111006640

data_2018026
_publ_section_title
;
 Bis(\m-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}phenolato)bis[(acetylacetonato)copper(II)]:
 a novel binuclear metallocycle
;
_journal_coeditor_code           BM3100
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m90
_journal_page_last               m92
_journal_paper_doi               10.1107/S0108270111006640
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C14 H10 N3 O2 S)2 (C5 H7 O2)2]'
_chemical_formula_moiety         'C38 H34 Cu2 N6 O8 S2'
_chemical_formula_sum            'C38 H34 Cu2 N6 O8 S2'
_chemical_formula_weight         893.91
_chemical_name_systematic
;
bis(\m-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-
2-yl}phenolato)bis[(acetylacetonato)copper(II)]
;
_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                68.146(3)
_cell_angle_beta                 88.758(3)
_cell_angle_gamma                62.741(3)
_cell_formula_units_Z            1
_cell_length_a                   9.934(2)
_cell_length_b                   10.069(2)
_cell_length_c                   11.627(2)
_cell_measurement_reflns_used    1676
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.361
_cell_measurement_theta_min      2.448
_cell_volume                     943.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4983
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0598P)^2^+0.7514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2864
_reflns_number_total             3455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3100.cif
_cod_data_source_block           I
_cod_original_cell_volume        943.9(3)
_cod_database_code               2018026
_cod_database_fobs_code          2018026