Magnetic Exchange Interactions and Magneto-Structural Correlations in Heterobridged μ-Phenoxo-μ1,1-Azide Dinickel(II) Compounds: A Combined Experimental and Theoretical Exploration
Sujit Sasmal; Susanta Hazra; Parimal Kundu; Supriya Dutta; Gopalan Rajaraman; E. Carolina Sañudo; Sasankasekhar Mohanta; Inorganic Chemistry 50 (2011) 7257–7267; doi:10.1021/ic200833y

data_4325813
_publ_section_title
;
 Magnetic Exchange Interactions and Magneto-Structural Correlations in
 Heterobridged \m-Phenoxo-\m1,1-Azide Dinickel(II) Compounds: A Combined
 Experimental and Theoretical Exploration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7257
_journal_page_last               7267
_journal_paper_doi               10.1021/ic200833y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C32 H50 N10 Ni2 O6'
_chemical_formula_weight         788.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.0237(4)
_cell_length_b                   20.8688(6)
_cell_length_c                   29.5810(9)
_cell_measurement_temperature    293(2)
_cell_volume                     7422.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\p and \w 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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85963
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       square
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0333
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                5142
_reflns_number_total             6815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200833y_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4325813