Bis(μ-diacetylacetonato)bis[pyridinecopper(II)]
Overgaard, Jacob; Chevallier, Marie-Agnes; Iversen, Bo B.; Acta Crystallographica Section E 61 (2005) m922–m924; doi:10.1107/S1600536805011360

data_2205744
_publ_section_title
;
 Bis(\m-diacetylacetonato)bis[pyridinecopper(II)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m922
_journal_page_last               m924
_journal_paper_doi               10.1107/S1600536805011360
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C7 H8 O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C24 H26 Cu2 N2 O6'
_chemical_formula_sum            'C24 H26 Cu2 N2 O6'
_chemical_formula_weight         565.55
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.769(2)
_cell_angle_beta                 87.591(2)
_cell_angle_gamma                69.878(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4152(3)
_cell_length_b                   8.7177(3)
_cell_length_c                   9.3451(3)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.232
_cell_measurement_theta_min      2.591
_cell_volume                     592.80(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXL97
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD-based diffractometer'
_diffrn_measurement_method       '\f-scans and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11199
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996).
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0425P)^2^+0.063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                3703
_reflns_number_total             4448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6064.cif
_cod_data_source_block           I
_cod_database_code               2205744
_cod_database_fobs_code          2205744