Aerobic and Hydrolytic Decomposition of Pseudotetrahedral Nickel Phenolate Complexes
Tapash Deb; Gregory T. Rohde; Victor G. Young; Michael P. Jensen; Inorganic Chemistry 51 (2012) 7257–7270; doi:10.1021/ic300551z

data_4329620
_publ_section_title
;
 Aerobic and Hydrolytic Decomposition of Pseudotetrahedral Nickel
 Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7257
_journal_page_last               7270
_journal_paper_doi               10.1021/ic300551z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C60 H54 B2 N12 Ni2 O2'
_chemical_formula_sum            'C60 H54 B2 N12 Ni2 O2'
_chemical_formula_weight         1114.19
_chemical_name_common            11088a
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6818(18)
_cell_length_b                   19.6818(18)
_cell_length_c                   13.5412(12)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.56
_cell_volume                     5245.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60638
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008/1)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+4.9092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4145
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300551z_si_001_3.cif
_cod_data_source_block           11088a_2
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4329620