Ligand effects on Ni(II)-catalysed alkane-hydroxylation with m-CPBA.
Nagataki, Takayuki; Ishii, Kenta; Tachi, Yoshimitsu; Itoh, Shinobu; Dalton transactions (Cambridge, England : 2003)  (2007) 1120–1128; doi:10.1039/b615503k

data_7005060
_publ_section_title
;
 Ligand effects on Ni(II)-catalysed alkane-hydroxylation with m-CPBA.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1120
_journal_page_last               1128
_journal_paper_doi               10.1039/b615503k
_journal_year                    2007
_chemical_formula_moiety         'C23 H28 N3 Ni O3, C24 H20 B, C3 H6 O '
_chemical_formula_sum            'C50 H54 B N3 Ni O4'
_chemical_formula_weight         830.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                62.383(15)
_cell_angle_beta                 82.53(2)
_cell_angle_gamma                70.83(2)
_cell_formula_units_Z            2
_cell_length_a                   12.478(8)
_cell_length_b                   14.135(8)
_cell_length_c                   14.821(8)
_cell_measurement_reflns_used    16600
_cell_measurement_temperature    171.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2187(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21606
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6266
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 0.4000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0392
_reflns_number_gt                6210
_reflns_number_total             9869
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b615503k.txt
_cod_data_source_block           '_[Ni(BzPye2)(OAc)(H2O)]BPh4_C3H6O_(6a)'
_cod_original_formula_sum        'C50 H54 B N3 Ni O4 '
_cod_database_code               7005060