Copper(ii) is harder than copper(i): a novel mixed-valence example from alkoxide chemistry
Gustafsson, Björn; Håkansson, Mikael; Jagner, Susan; New Journal of Chemistry 27 (2003) 459–; doi:10.1039/b211899h

data_7050516
_publ_section_title
;
 Copper(ii) is harder than copper(i): a novel mixed-valence example
 from alkoxide chemistry
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              459
_journal_paper_doi               10.1039/b211899h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C54 H60 Cu3 O4'
_chemical_formula_sum            'C54 H60 Cu3 O4'
_chemical_formula_weight         963.64
_chemical_name_common
;
tetrakis(2-allyl-6-methylphenoxo)tricopper(I,II) toluene solvate
;
_chemical_name_systematic
;
tetrakis(2-allyl-6-methylphenoxo)tricopper(I,II) toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-01-17T12:03:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.739(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.930(6)
_cell_length_b                   8.041(3)
_cell_length_c                   25.014(5)
_cell_measurement_temperature    132(2)
_cell_volume                     4633(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.4562
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4185
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.331
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                1072
_reflns_number_total             4083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211899h.txt
_cod_data_source_block           bgred
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050516