Bis(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-olato)bis(dimethylformamide)copper(II)
Bouchama, Abdelaziz; Bendaâs, Abderrahmen; Chiter, Chaabane; Beghidja, Adel; Djedouani, Amel; Acta Crystallographica Section E 63 (2007) m2397–m2397; doi:10.1107/S1600536807040585

data_2214963
_publ_section_title
Bis(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-olato)bis(dimethylformamide)copper(II)
_journal_coeditor_code           BG2087
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2397
_journal_page_last               m2397
_journal_paper_doi               10.1107/S1600536807040585
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H7 O4)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C22 H28 Cu N2 O10'
_chemical_formula_sum            'C22 H28 Cu N2 O10'
_chemical_formula_weight         544.01
_chemical_name_systematic
;
Bis(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-\
olato)bis(dimethylformamide)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           SHELXL-97
_cell_angle_alpha                84.8700(10)
_cell_angle_beta                 86.9640(10)
_cell_angle_gamma                78.852(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6894(2)
_cell_length_b                   8.5406(2)
_cell_length_c                   9.3858(3)
_cell_measurement_reflns_used    4486
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     601.93(3)
_computing_cell_refinement       'DENZO (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Nonius, 1998)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\p [CHECK]'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8024
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             283.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.547
_refine_ls_extinction_coef       0.221(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0542P)^2^+0.0974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                3021
_reflns_number_total             3518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2087.cif
_cod_data_source_block           I
_cod_database_code               2214963
_cod_database_fobs_code          2214963