Bis(o-phenylenebis(acetylacetonato))dicopper(II): A Strained Copper(II) Dimer Exhibiting a Wide Range of Colors in the Solid State
Chandi Pariya; Frank R. Fronczek; Andrew W. Maverick; Inorganic Chemistry 50 (2011) 2748–2753; doi:10.1021/ic101641r

data_4324739
_publ_section_title
;
 Bis(o-phenylenebis(acetylacetonato))dicopper(II): A Strained Copper(II)
 Dimer Exhibiting a Wide Range of Colors in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2748
_journal_page_last               2753
_journal_paper_doi               10.1021/ic101641r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C44 H44 Cu2 N2 O8, 1.5(C7 H8)'
_chemical_formula_sum            'C54.5 H56 Cu2 N2 O8'
_chemical_formula_weight         994.09
_chemical_name_common
;
 copper(II) o-phenylenebis(acetylacetonate) dimer,
 polymer with 1,2-bis(4-pyridyl)ethane, toluene solvate
;
_chemical_name_systematic
; 
 catena(mu-(1,2-bis(4-pyridyl)ethane)bis(mu-(3,3'-(1,2-phenylene)-
 bis(2,4-pentanedionato)))dicopper) sesqui-toluene solvate
;
_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                101.86(2)
_cell_angle_beta                 110.69(2)
_cell_angle_gamma                101.23(2)
_cell_formula_units_Z            1
_cell_length_a                   8.670(3)
_cell_length_b                   11.963(5)
_cell_length_c                   12.116(8)
_cell_measurement_reflns_used    4991
_cell_measurement_temperature    115
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.5
_cell_volume                     1100.4(10)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'Direct_methods (SIR, Altomare, et al., 1994)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w and \f 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  0.105
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6513
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.3
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
75 electrons per cell corresponds to 1.5 toluene molecules. Values 
corresponding to 1.5 (C7 H8) are included in the formula, Dc, F(000),
the linear absorption coefficient and the molecular weight. 
No toluene is included in the model.
;
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_gt           0.123
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.318
_refine_ls_wR_factor_ref         0.350
_reflns_number_gt                4847
_reflns_number_total             6513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101641r_si_002_5.cif
_cod_data_source_block           compound_7
_cod_original_cell_volume        1100.4(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4324739