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_7026493
_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         'C12 H24 Cu2 N4 O4 S2'
_chemical_formula_sum            'C12 H24 Cu2 N4 O4 S2'
_chemical_formula_weight         479.55
_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           SHELXL-97
_cell_angle_alpha                99.775(2)
_cell_angle_beta                 109.903(2)
_cell_angle_gamma                103.164(2)
_cell_formula_units_Z            8
_cell_length_a                   13.4911(5)
_cell_length_b                   17.2845(7)
_cell_length_c                   19.2434(6)
_cell_measurement_reflns_used    3791
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.81
_cell_volume                     3955.7(3)
_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 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1552
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40857
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.5253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         13461
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0726P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                6240
_reflns_number_total             13461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00472c.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        3955.7(2)
_cod_database_code               7026493