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_4327285
_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         'C37 H49 Fe N2'
_chemical_formula_sum            'C37 H49 Fe N2'
_chemical_formula_weight         577.63
_chemical_name_common            HOLYY17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.3560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3997(4)
_cell_length_b                   20.5608(7)
_cell_length_c                   13.7746(5)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.53
_cell_volume                     3558.0(2)
_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 0.954
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54630
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0763
_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^)+(0.0915P)^2^+3.4577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                7938
_reflns_number_total             10699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0521362Bsi20051213_110651_3.cif
_cod_data_source_block           L(Me)Fe(CH2CHPh)
_cod_database_code               4327285