Yttrium-Alkyl Complexes Supported by a Ferrocene-Based Phosphinimine Ligand
Brosmer, Jonathan L.; Diaconescu, Paula L.; Organometallics 34 (2015) 2567–; doi:10.1021/om501227t

data_4085722
_publ_section_title
;
 Yttrium-Alkyl Complexes Supported by a Ferrocene-Based Phosphinimine
 Ligand
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2567
_journal_paper_doi               10.1021/om501227t
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C73 H87 Fe N2 O2 P2 Si Y'
_chemical_formula_weight         1259.24
_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                92.576(5)
_cell_angle_beta                 102.380(5)
_cell_angle_gamma                110.943(4)
_cell_formula_units_Z            2
_cell_length_a                   13.461(5)
_cell_length_b                   14.486(6)
_cell_length_c                   20.937(8)
_cell_measurement_temperature    100(2)
_cell_volume                     3691(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         12893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                9809
_reflns_number_total             12893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501227t_si_002.cif
_cod_data_source_block           pld1316sm
_cod_depositor_comments
'Adding full bibliography for 4085721--4085722.cif.'
_cod_original_cell_volume        3691(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085722