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_4324740
_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         'C32 H32 Cu2 O8, C10 H8 N2, C7 H8'
_chemical_formula_sum            'C49 H48 Cu2 N2 O8'
_chemical_formula_weight         919.97
_chemical_name_common
;
 copper(II) o-phenylenebis(acetylacetonate) dimer,
 polymer with 1,2-bis(4-pyridyl)ethane, toluene solvate
;
_chemical_name_systematic
; 
 catena(mu-(4,4'-bipyridine)bis(mu-(3,3'-(1,2-phenylene)-
 bis(2,4-pentanedionato)))dicopper) toluene solvate
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.978(9)
_cell_length_b                   11.525(4)
_cell_length_c                   16.980(6)
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    115
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.5
_cell_volume                     4105(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.131
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16670
_diffrn_reflns_theta_full        22.1
_diffrn_reflns_theta_max         22.1
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.638
_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    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.23
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.599
_refine_ls_R_factor_all          0.136
_refine_ls_R_factor_gt           0.097
_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^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.262
_refine_ls_wR_factor_ref         0.286
_reflns_number_gt                939
_reflns_number_total             1392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101641r_si_002_6.cif
_cod_data_source_block           compound_8
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_original_sg_symbol_H-M      'C m m a '
_cod_database_code               4324740