Anion Effects in Oxidative Aliphatic Carbon-Carbon Bond Cleavage Reactions of Cu(II) Chlorodiketonate Complexes.
Saraf, Sushma L.; Miłaczewska, Anna; Borowski, Tomasz; James, Christopher D.; Tierney, David L.; Popova, Marina; Arif, Atta M.; Berreau, Lisa M.; Inorganic chemistry 55 (2016) 6916–6928; doi:10.1021/acs.inorgchem.6b00456

data_4347670
_publ_section_title
;
 Anion Effects in Oxidative Aliphatic Carbon-Carbon Bond Cleavage
 Reactions of Cu(II) Chlorodiketonate Complexes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6916
_journal_page_last               6928
_journal_paper_doi               10.1021/acs.inorgchem.6b00456
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C37 H31 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C37 H31 Cl Cu N4 O6'
_chemical_formula_weight         726.65
_chemical_name_common            usu225
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.6170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0622(3)
_cell_length_b                   24.4722(6)
_cell_length_c                   12.2273(3)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.9171
_cell_measurement_theta_min      2.3754
_cell_volume                     3253.46(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics
'ORTEP-3 (L. J. Farrugia, J. Appl. Cryst. (2012),45, 849-854.)'
_computing_publication_material  'APEX2 v2014.9-0 (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            89920
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2014). SADABS V2014/4 BRUKER AXS Inc. Madison WI 53711 USA
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+2.2382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                6768
_reflns_number_total             7757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00456_si_002.cif
_cod_data_source_block           I
_cod_database_code               4347670
_shelx_res_checksum              40543
_shelx_hkl_checksum              68855