Solid-State Structures and Magnetic Properties of Halide-Bridged, Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated Interchanges of Electronic Configuration
Konrad T. Szacilowski; Puhui Xie; Aramice Y. S. Malkhasian; Mary Jane Heeg; Manawadevi Y. Udugala-Ganehenege; Lowell E. Wenger; John F. Endicott; Inorganic Chemistry 44 (2005) 6019–6033; doi:10.1021/ic050147x

data_4309406
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
     Detroit, Michigan 48202
;
_publ_contact_author_name        '    Prof. John Endicott'
_publ_section_title
;
Solid-State Structures and Magnetic Properties of Halide-Bridged,
Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated
Interchanges of Electronic Configuration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6019
_journal_page_last               6033
_journal_paper_doi               10.1021/ic050147x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H64 Br4 N8 Ni2 O'
_chemical_formula_weight         1013.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.941(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1751(5)
_cell_length_b                   20.7021(13)
_cell_length_c                   20.7219(13)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.55
_cell_volume                     3914.9(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70675
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.082
_exptl_absorpt_correction_T_max  0.7852
_exptl_absorpt_correction_T_min  0.4969
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale red-purple'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.059
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.417
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                7941
_reflns_number_total             10838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050147xsi20050128_044126_8.cif
_cod_data_source_block           brlw
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309406