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_7005055
_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         'C30 H42 N3 Ni O4, C24 H20 B, 3(C H4 O) '
_chemical_formula_sum            'C57 H74 B N3 Ni O7'
_chemical_formula_weight         982.74
_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                90.0000
_cell_angle_beta                 97.10(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.679(6)
_cell_length_b                   21.180(14)
_cell_length_c                   20.233(12)
_cell_measurement_reflns_used    27983
_cell_measurement_temperature    171.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5392(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.055
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49485
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.698
_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    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8067
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0009Fo^2^ + 0.2600\s(Fo^2^) + 0.0100]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                4714
_reflns_number_total             12194
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b615503k.txt
_cod_data_source_block           '_[Ni(DtbpPym2H)(OAc)(MeOH)]BPh4_3MeOH_(3a)'
_cod_original_cell_volume        5391(6)
_cod_original_formula_sum        'C57 H74 B N3 Ni O7 '
_cod_database_code               7005055