Construction of a square-planar hydroperoxo-copper(II) complex inducing a higher catalytic reactivity
Fujii, Tatsuya; Naito, Asako; Yamaguchi, Syuhei; Wada, Akira; Funahashi, Yasuhiro; Jitsukawa, Koichiro; Nagatomo, Shigenori; Kitagawa, Teizo; Masuda, Hideki; Chemical Communications (Cambridge, United Kingdom)  (2003) 2700–2701; doi:10.1039/b308073k

data_7113685
_publ_section_title
;
 Construction of a square-planar hydroperoxo-copper(II) complex inducing a
 higher catalytic reactivity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2700
_journal_page_last               2701
_journal_paper_doi               10.1039/b308073k
_journal_year                    2003
_chemical_formula_sum            'C16 H23 Cl2 Cu N3 O9'
_chemical_formula_weight         535.82
_chemical_name_common            Cu(II)-BPBA-MeOH
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_date             'Sun Mar 30 07:35:08 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 106.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7793(5)
_cell_length_b                   19.3635(6)
_cell_length_c                   17.3317(7)
_cell_measurement_reflns_used    15997
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4441.4(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.8499
_diffrn_measured_fraction_theta_max 1.8499
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17844
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0383
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                17844
_reflns_number_total             18871
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_duplicate_entry             7104867
_cod_data_source_file            b308073k.txt
_cod_data_source_block           CuBpbaMeOH
_cod_original_formula_sum        'C16 H23 Cl2 Cu N3 O9 '
_cod_database_code               7113685