Binding Affinity of Alkynes and Alkenes to Low-Coordinate Iron
Ying Yu; Jeremy M. Smith; Christine J. Flaschenriem; Patrick L. Holland; Inorganic Chemistry 45 (2006) 5742–5751; doi:10.1021/ic052136+

data_4327286
_publ_section_title
;
 Binding Affinity of Alkynes and Alkenes to Low-Coordinate Iron
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5742
_journal_page_last               5751
_journal_paper_doi               10.1021/ic052136+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C35 H53 Fe N2'
_chemical_formula_sum            'C35 H53 Fe N2'
_chemical_formula_weight         557.64
_chemical_name_common            HOLYY11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.8961(10)
_cell_length_b                   11.0547(3)
_cell_length_c                   20.7338(6)
_cell_measurement_reflns_used    6945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.47
_cell_volume                     6739.8(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50864
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       Block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         10168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0654P)^2^+8.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                8159
_reflns_number_total             10168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0521362Bsi20051213_110651_4.cif
_cod_data_source_block           L(Me)Fe(EtCHCHEt)
_cod_original_cell_volume        6739.9(3)
_cod_database_code               4327286