Bis[3-acetyl-6-methyl-2<i>H</i>-pyran-2,4(3<i>H</i>)-dionato]bis(dimethyl sulfoxide)copper(II)
Amel, Djedouani; Abderrahmen, Bendaâs; Bouacida, Sofiane; Adel, Beghidja; Tahar, Douadi; Acta Crystallographica Section E 62 (2006) m133–m135; doi:10.1107/S1600536805041760

data_2207771
_publ_section_title
;
 Bis[3-acetyl-6-methyl-2<i>H</i>-pyran-2,4(3<i>H</i>)-dionato]bis(dimethyl
 sulfoxide)copper(II)
;
_journal_coeditor_code           DN6285
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m133
_journal_page_last               m135
_journal_paper_doi               10.1107/S1600536805041760
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C8 H7 O4)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C20 H26 Cu O10 S2'
_chemical_formula_structural     'C20 H26 Cu O10 S2'
_chemical_formula_sum            'C20 H26 Cu O10 S2'
_chemical_formula_weight         554.07
_chemical_name_common
;
Bis[3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato]bis(dimethyl
sulfoxide)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.27(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.580(5)
_cell_length_b                   6.320(5)
_cell_length_c                   16.424(5)
_cell_measurement_reflns_used    11050
_cell_measurement_temperature    294
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.11
_cell_volume                     1201.1(11)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997)
and
PLATON (Spek, 2003)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11050
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0438P)^2^+0.1877P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                2651
_reflns_number_total             3506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207771
_cod_database_fobs_code          2207771