Characterization of Imidazolate-Bridged Dinuclear and Mononuclear Hydroperoxo Complexes
Hideki Ohtsu; Shinobu Itoh; Shigenori Nagatomo; Teizo Kitagawa; Seiji Ogo; Yoshihito Watanabe; Shunichi Fukuzumi; Inorganic Chemistry 40 (2001) 3200–3207; doi:10.1021/ic001036v

data_4319821
_publ_section_title
;
 Characterization of Imidazolate-Bridged Dinuclear and Mononuclear
 Hydroperoxo Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3200
_journal_page_last               3207
_journal_paper_doi               10.1021/ic001036v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C22 H21 Cl2 Cu N6 O8'
_chemical_formula_weight         631.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.231(5)
_cell_length_b                   10.413(5)
_cell_length_c                   19.402(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      11.2
_cell_volume                     2703.1(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.9205
_diffrn_measured_fraction_theta_max 0.9205
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5961
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.81
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5718
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.9400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00181|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1792
_reflns_number_total             5718
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic001036v_2.cif
_cod_data_source_block           '[Cu(MeIm(Me)2)(CH3CN)](ClO4)2'
_cod_original_cell_volume        2703(1)
_cod_original_formula_sum        'C22 H21 Cl2 Cu N6 O8 '
_cod_database_code               4319821