Group 3 Metal Complexes of Radical-Anionic 2,2'-Bipyridyl Ligands
Bryan N. Williams; Wenliang Huang; Kevin L. Miller; Paula L. Diaconescu; Inorganic Chemistry 49 (2010) 11493–11498; doi:10.1021/ic101493k

data_4317308
_publ_section_title
;
 Group 3 Metal Complexes of Radical-Anionic 2,2'-Bipyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11493
_journal_page_last               11498
_journal_paper_doi               10.1021/ic101493k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C44 H54 Fe N4 Si2 Y, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H61 Fe N4 Si2 Y'
_chemical_formula_weight         882.94
_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                80.676(2)
_cell_angle_beta                 75.471(2)
_cell_angle_gamma                84.537(2)
_cell_formula_units_Z            2
_cell_length_a                   10.995(2)
_cell_length_b                   11.243(2)
_cell_length_c                   18.766(4)
_cell_measurement_reflns_used    4479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.83
_cell_volume                     2212.3(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.970
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                8016
_reflns_number_total             10663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101493k_si_003_1.cif
_cod_data_source_block           4Y-pyPh
_cod_original_cell_volume        2212.3(8)
_cod_database_code               4317308