Formation of a Bridged Butterfly-Type μ-η2:η2-Peroxo Dicopper Core Structure with a Carboxylate Group
Yasuhiro Funahashi; Tomohide Nishikawa; Yuko Wasada-Tsutsui; Yuji Kajita; Syuhei Yamaguchi; Hidekazu Arii; Tomohiro Ozawa; Koichiro Jitsukawa; Takehiko Tosha; Shun Hirota; Teizo Kitagawa; Hideki Masuda; Journal of the American Chemical Society 130 (2008) 16444–16445; doi:10.1021/ja804201z

data_4108785
_publ_contact_author_address
; Department of Applied Chemistry
Graduate School of Engineering
Nagoya Institute of Technology
Gokiso-cho, Showa-ku
Nagoya 466-8555
Japan
;
_publ_contact_author_email       funahashi.yasuhiro@nitech.ac.jp
_publ_contact_author_fax         +81-52-735-5209
_publ_contact_author_name        'Dr. Yasuhiro Funahashi'
_publ_contact_author_phone       +81-52-735-5259
_publ_section_title
;
 Formation of a Bridged Butterfly-Type \m-\h2:\h2-Peroxo Dicopper Core
 Structure with a Carboxylate Group
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16444
_journal_page_last               16445
_journal_paper_doi               10.1021/ja804201z
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C37 H57 Cu2 F6 N4 O4 Sb'
_chemical_formula_sum            'C37 H57 Cu2 F6 N4 O4 Sb'
_chemical_formula_weight         984.71
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             '22 February 2008'
_audit_creation_method           'CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.801(9)
_cell_length_b                   15.752(9)
_cell_length_c                   18.259(10)
_cell_measurement_reflns_used    346
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4545(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
;
    CrystalStructure 3.8.0 (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44632
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.45
_refine_diff_density_min         -1.39
_refine_ls_abs_structure_details
;
    Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4666 Friedel Pairs
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5788
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    w = 1/[0.0025Fo^2^ + 1.0000\s(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3713
_reflns_number_total             10392
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja804201z_si_001.cif
_cod_data_source_block           Cu2aSp2O2BzSbF6
_cod_database_code               4108785