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_4329621
_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         'C31 H44 B2 N12 Ni2 O3'
_chemical_formula_sum            'C31 H44 B2 N12 Ni2 O3'
_chemical_formula_weight         771.82
_chemical_name_common            11087a
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 113.820(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.053(5)
_cell_length_b                   30.944(19)
_cell_length_c                   8.073(5)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.76
_cell_volume                     1840(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14999
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008/1)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                5206
_reflns_number_total             6484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300551z_si_001_4.cif
_cod_data_source_block           11087a_3
_cod_original_cell_volume        1840.4(19)
_cod_database_code               4329621