Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis{[2-(phenylsulfanylmethyl)pyridine-κ<i>N</i>]copper(II)}
Wang, Hui; Wang, Hua; Xie, Chuang; Zhou, Li-Na; Chen, Wei; Acta Crystallographica Section E 63 (2007) m2172–m2172; doi:10.1107/S1600536807026189

data_2214670
_publ_section_title
Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis{[2-(phenylsulfanylmethyl)pyridine-\k<i>N</i>]copper(II)}
_journal_coeditor_code           HB2435
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2172
_journal_page_last               m2172
_journal_paper_doi               10.1107/S1600536807026189
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C12 H11 N S)2]'
_chemical_formula_moiety         'C32 H34 Cu2 N2 O8 S2'
_chemical_formula_sum            'C32 H34 Cu2 N2 O8 S2'
_chemical_formula_weight         765.85
_chemical_name_systematic
Tetra-\m-acetato-\k^8^O:O'-bis{[2-(phenylsulfanylmethyl)pyridine-\kN]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                102.51(3)
_cell_angle_beta                 101.86(2)
_cell_angle_gamma                94.29(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7587(16)
_cell_length_b                   7.9690(16)
_cell_length_c                   13.986(3)
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.06
_cell_volume                     819.7(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6775
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0382P)^2^+0.5716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2859
_reflns_number_total             3029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2435.cif
_cod_data_source_block           I
_cod_database_code               2214670
_cod_database_fobs_code          2214670