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_4085721
_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            'C76 H83 Fe N2 O2 P2 Y'
_chemical_formula_weight         1263.14
_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                82.290(5)
_cell_angle_beta                 76.846(5)
_cell_angle_gamma                87.007(5)
_cell_formula_units_Z            2
_cell_length_a                   12.716(6)
_cell_length_b                   13.305(6)
_cell_length_c                   21.743(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3549(3)
_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 0.990
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.6849
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         3.254
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1107P)^2^+3.7501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                9979
_reflns_number_total             12361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501227t_si_002.cif
_cod_data_source_block           pld1312sm
_cod_depositor_comments
'Adding full bibliography for 4085721--4085722.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085721