Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis{[2-methylsulfanyl-4-(pyridin-4-yl-κ<i>N</i>)pyrimidine]copper(II)}(<i>Cu{—</i>Cu})
Zhu, Hai-Bin; Yang, Wen-Na; Acta Crystallographica Section E 67 (2011) m1168–; doi:10.1107/S1600536811029837

data_2231155
_publ_section_title
;
 Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis{[2-methylsulfanyl-4-(pyridin-4-yl-\k<i>N</i>)pyrimidine]copper(II)}(<i>Cu{---</i>Cu})
;
_journal_coeditor_code           HY2450
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1168
_journal_paper_doi               10.1107/S1600536811029837
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C10 H9 N3 S)2]'
_chemical_formula_moiety         'C28 H30 Cu2 N6 O8 S2'
_chemical_formula_sum            'C28 H30 Cu2 N6 O8 S2'
_chemical_formula_weight         769.82
_chemical_name_systematic
;
Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis{[2-methylsulfanyl-
4-(pyridin-4-yl-\k<i>N</i>)pyrimidine]copper(II)}(<i>Cu---Cu</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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.192(2)
_cell_length_b                   13.003(2)
_cell_length_c                   8.6108(13)
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.25
_cell_volume                     1652.0(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0614P)^2^+0.3763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2354
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2450.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231155
_cod_database_fobs_code          2231155