[Me4N](NiII(BEAAM)): A Synthetic Model for Nickel Superoxide Dismutase That Contains Ni in a Mixed Amine/Amide Coordination Environment
Shearer, Jason; Zhao, Ningfeng; Inorganic Chemistry 45 (2006) 9637–9639; doi:10.1021/ic061604s

data_4333170
_publ_section_title
;
 [Me4N](NiII(BEAAM)):&#x00A0; A Synthetic Model for Nickel Superoxide
 Dismutase That Contains Ni in a Mixed Amine/Amide Coordination
 Environment
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9637
_journal_page_last               9639
_journal_paper_doi               10.1021/ic061604s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C23 H40 N4 Ni O2 S2'
_chemical_formula_weight         527.42
_chemical_name_common            '[Me4N](Ni(II)(BEAAM))'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.9762(14)
_cell_length_b                   7.4408(3)
_cell_length_c                   18.9276(6)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.80
_cell_measurement_theta_min      4.430
_cell_volume                     5316.3(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'omega and psi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21453
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            organe
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin blade'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.004
_refine_diff_density_max         2.530
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+113.4866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                2382
_reflns_number_total             3457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061604ssup1.cif
_cod_data_source_block           NiBEAAM
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4333170