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_4325686
_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 N4 Ni2 O4'
_chemical_formula_sum            'C48 H66 N4 Ni2 O4'
_chemical_formula_weight         880.43
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.218(5)
_cell_angle_beta                 98.147(5)
_cell_angle_gamma                100.074(5)
_cell_formula_units_Z            2
_cell_length_a                   11.9216(5)
_cell_length_b                   13.4517(6)
_cell_length_c                   18.7042(7)
_cell_measurement_reflns_used    8500
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.52
_cell_volume                     2704.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9322
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       needle
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                6002
_reflns_number_total             9322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200785g_si_002_1.cif
_cod_data_source_block           ts001
_cod_original_cell_volume        2704.14(19)
_cod_database_code               4325686