Synthesis, Structures, and Properties of Bis(μ-oxo)nickel(III) and Bis(μ-superoxo)nickel(II) Complexes: An Unusual Conversion of a NiIII2(μ-O)2 Core into a NiII2(μ-OO)2 Core by H2O2 and Oxygenation of Ligand
Kazushi Shiren; Seiji Ogo; Shuhei Fujinami; Hideki Hayashi; Masatatsu Suzuki; Akira Uehara; Yoshihito Watanabe; Yoshihiko Moro-oka; Journal of the American Chemical Society 122 (2000) 254–262; doi:10.1021/ja990311d

data_4115877
_publ_contact_author
;
    Masatatsu Suzuki
 Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma-
mati, Kanazawa 920-1192, Japan
;
_publ_contact_author_email       ' suzuki@cacheibm.s.kanazawa-u.ac.jp '
_publ_contact_author_fax         ' +81-76-264-5742 '
_publ_contact_author_phone       ' +81-76-264-5701 '
_publ_section_title
;
 Synthesis, Structures, and Properties of Bis(\m-oxo)nickel(III) and
 Bis(\m-superoxo)nickel(II) Complexes: An Unusual Conversion of a
 NiIII2(\m-O)2 Core into a NiII2(\m-OO)2 Core by H2O2 and Oxygenation of
 Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              254
_journal_page_last               262
_journal_paper_doi               10.1021/ja990311d
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C48 H72 B2 F8 N8 Ni2 O10'
_chemical_formula_weight         1212.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Feb 10 14:23:40 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.301(6)
_cell_length_b                   15.638(8)
_cell_length_c                   13.857(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    157
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2795(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      157
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.123
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4544
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.62
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1268.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.002(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.683
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0836
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00226|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1218
_reflns_number_observed          3386
_reflns_number_total             4544
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja990311d_2.cif
_cod_data_source_block
Report_of_[Ni2(O2)2(Me3-tpa)2](BPh4)2.6CH3OH_(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00226|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00226|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2794(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C48 H72 B2 F8 N8 O10 Ni2 '
_cod_database_code               4115877