Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures, Antiferromagnetic Superexchange Interactions, and Spectroscopic Properties
Daniel L. Reger; Andrea E. Pascui; Mark D. Smith; Julia Jezierska; Andrew Ozarowski; Inorganic Chemistry 51 (2012) 11820–11836; doi:10.1021/ic301757g

data_4330916
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mailbox.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II),
 Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures,
 Antiferromagnetic Superexchange Interactions, and Spectroscopic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11820
_journal_page_last               11836
_journal_paper_doi               10.1021/ic301757g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H68 Cu2 F N16, 3(B F4)'
_chemical_formula_sum            'C56 H68 B3 Cu2 F13 N16'
_chemical_formula_weight         1371.77
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.453(6)
_cell_angle_beta                 101.258(6)
_cell_angle_gamma                103.926(6)
_cell_formula_units_Z            1
_cell_length_a                   11.223(4)
_cell_length_b                   12.712(4)
_cell_length_c                   13.453(4)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.596
_cell_measurement_theta_min      2.197
_cell_volume                     1563.6(9)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       'plate, parallelogram'
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1109P)^2^+0.9119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                4110
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301757g_si_001_5.cif
_cod_data_source_block           4HT
_cod_database_code               4330916