Coordination Chemistry and Reactivity of a Cupric Hydroperoxide Species Featuring a Proximal H-Bonding Substituent
Sunghee Kim; Claudio Saracini; Maxime A. Siegler; Natalia Drichko; Kenneth D. Karlin; Inorganic Chemistry 51 (2012) 12603–12605; doi:10.1021/ic302071e

data_4331192
_publ_contact_author_address
;Department of Chemistry
Johns Hopkins University
Baltimore, MD 21218 USA
;
_publ_contact_author_email       karlin@jhu.edu
_publ_contact_author_name        'Kenneth D. Karlin'
_publ_contact_author_phone       '(410) 516-8027'
_publ_section_title
;
 Coordination Chemistry and Reactivity of a Cupric Hydroperoxide Species
 Featuring a Proximal H-Bonding Substituent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12603
_journal_page_last               12605
_journal_paper_doi               10.1021/ic302071e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C28 H31 Cu N5 O, 2(Cl O4)'
_chemical_formula_sum            'C28 H31 Cl2 Cu N5 O9'
_chemical_formula_weight         716.02
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8288(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.8351(6)
_cell_length_b                   10.91546(16)
_cell_length_c                   30.7221(5)
_cell_measurement_reflns_used    19204
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      1.85
_cell_volume                     12537.5(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49626
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         12310
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                8309
_reflns_number_total             12310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302071e_si_001.cif
_cod_data_source_block           '[(BA)CuII(CH3COCH3)](ClO4)2'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331192