Topological and Electronic Influences on Magnetic Exchange Coupling in Fe(III) Ethynylbenzene Dendritic Building Blocks
Wesley A. Hoffert; Anthony K. Rappé; Matthew P. Shores; Journal of the American Chemical Society 133 (2011) 20823–20836; doi:10.1021/ja206735y

data_4107235
_publ_section_title
;
 Topological and Electronic Influences on Magnetic Exchange Coupling in
 Fe(III) Ethynylbenzene Dendritic Building Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20823
_journal_page_last               20836
_journal_paper_doi               10.1021/ja206735y
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C48 H99 Cl3 Fe3 P12, 2(C F3 O3 S)'
_chemical_formula_sum            'C50 H99 Cl3 F6 Fe3 O6 P12 S2'
_chemical_formula_weight         1619.95
_chemical_name_common            4
_chemical_name_systematic
; 
 compound 4 in the manuscript 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            4
_cell_length_a                   15.5873(6)
_cell_length_b                   28.0448(12)
_cell_length_c                   21.4267(10)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.31
_cell_volume                     9366.5(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2009)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38361
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.719
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                5857
_reflns_number_total             8230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206735y_si_004.cif
_cod_data_source_block           msn232s
_cod_database_code               4107235