Non-Innocent Ligand Behavior of a Bimetallic Ni Schiff-Base Complex Containing a Bridging Catecholate
Tim J. Dunn; Caterina F. Ramogida; Curtis Simmonds; Alisa Paterson; Edwin W. Y. Wong; Linus Chiang; Yuichi Shimazaki; Tim Storr; Inorganic Chemistry 50 (2011) 6746–6755; doi:10.1021/ic200785g

data_4325687
_publ_contact_author_address
; 
Storr, Tim
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       tim_storr@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Tim Storr'
_publ_contact_author_phone       +1-778-782-8657
_publ_section_title
;
 Non-Innocent Ligand Behavior of a Bimetallic Ni Schiff-Base Complex
 Containing a Bridging Catecholate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6746
_journal_page_last               6755
_journal_paper_doi               10.1021/ic200785g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C48 H66 Ag1 F6 N4 Ni2 O4 Sb1'
_chemical_formula_sum            'C48 H66 Ag F6 N4 Ni2 O4 Sb'
_chemical_formula_weight         1224.10
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                105.773(2)
_cell_angle_beta                 90.269(2)
_cell_angle_gamma                91.001(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4055(17)
_cell_length_b                   13.230(2)
_cell_length_c                   17.620(3)
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.25
_cell_volume                     2558.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16830
_diffrn_reflns_theta_full        20.874
_diffrn_reflns_theta_max         20.874
_diffrn_reflns_theta_min         1.201
_exptl_absorpt_coefficient_mu    1.69
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red-orange'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.8226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.0015207
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.04P)^2^ + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1309
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1005
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2965
_reflns_number_total             5394
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.15
_oxford_diffrn_Wilson_scale      103.03
_oxford_refine_ls_r_factor_ref   0.0780
_oxford_refine_ls_scale          0.0691(3)
_oxford_reflns_number_all        5394
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic200785g_si_002_2.cif
_cod_data_source_block           Ni2LAgSbF6
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H66 Ag1 F6 N4 Ni2 O4 Sb1'
_cod_database_code               4325687