Formation of a Heterometallic AlIII/SmIIIComplex Involving a Novel [EtAl(2-py)2O]2‒Ligand (2-py = 2-Pyridyl)
García-Rodríguez, Raúl; Simmonds, Hayley R.; Wright, Dominic S.; Organometallics 33 (2014) 7113–; doi:10.1021/om5009132

data_4084770
_publ_section_title
;
 Formation of a Heterometallic AlIII/SmIIIComplex Involving a Novel
 [EtAl(2-py)2O]2--Ligand (2-py = 2-Pyridyl)
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7113
_journal_paper_doi               10.1021/om5009132
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C40 H46 Al2 N6 Sm, 2(C7 H8)'
_chemical_formula_sum            'C54 H62 Al2 N6 Sm'
_chemical_formula_weight         999.41
_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                71.935(3)
_cell_angle_beta                 69.964(3)
_cell_angle_gamma                84.546(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5493(11)
_cell_length_b                   10.6865(12)
_cell_length_c                   13.7530(13)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.18
_cell_volume                     1253.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12069
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8159
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4186
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009132_si_002.cif
_cod_data_source_block           dw1437_compound_1b
_cod_depositor_comments
'Adding full bibliography for 4084770--4084773.cif.'
_cod_database_code               4084770