Self-assembled dicopper(II) diethanolaminate cores for mild aerobic and peroxidative oxidation of alcohols.
Figiel, Paweł J; Kirillov, Alexander M.; Guedes da Silva, M Fátima C; Lasri, Jamal; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9879–9888; doi:10.1039/c0dt00472c

data_7026494
_publ_section_title
;
 Self-assembled dicopper(II) diethanolaminate cores for mild aerobic and
 peroxidative oxidation of alcohols.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9879
_journal_page_last               9888
_journal_paper_doi               10.1039/c0dt00472c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C36 H84 Cu6 N24 O12, C12 H28 Cu2 N8 O4, H2 O'
_chemical_formula_sum            'C48 H114 Cu8 N32 O17'
_chemical_formula_weight         1920.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7735(10)
_cell_length_b                   19.9819(11)
_cell_length_c                   21.8189(17)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.47
_cell_volume                     7748.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26786
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack (1983), 6281 Friedel pairs'
_refine_ls_abs_structure_Flack   0.472(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         13924
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0712P)^2^+8.6356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                10977
_reflns_number_total             13924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00472c.txt
_cod_data_source_block           Compound2
_cod_database_code               7026494