Reactions of Group III Biheterocyclic Complexes
Colin T. Carver; Diego Benitez; Kevin L. Miller; Bryan N. Williams; Ekaterina Tkatchouk; William A. Goddard; Paula L. Diaconescu; Journal of the American Chemical Society 131 (2009) 10269–10278; doi:10.1021/ja902794w

data_4104721
_publ_section_title
;
 Reactions of Group III Biheterocyclic Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10269
_journal_page_last               10278
_journal_paper_doi               10.1021/ja902794w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C35 H57 Fe Lu N2 O Si2'
_chemical_formula_sum            'C35 H57 Fe Lu N2 O Si2'
_chemical_formula_weight         808.83
_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                 97.509(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.249(2)
_cell_length_b                   17.344(3)
_cell_length_c                   18.910(4)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      3.86
_cell_volume                     3657.8(12)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_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 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35543
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         10611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                8733
_reflns_number_total             10611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902794w_si_002_1.cif
_cod_data_source_block           1Lu-THF
_cod_original_cell_volume        3657.6(12)
_cod_database_code               4104721