Synthesis and Structures of New Mixed-Metal Lanthanide/Magnesium Allyl Complexes
Sánchez-Barba, Luis F.; Hughes, David L.; Humphrey, Simon M.; Bochmann, Manfred; Organometallics 24 (2005) 5329–; doi:10.1021/om0505155

data_4076064
_publ_section_title
;
 Synthesis and Structures of New Mixed-Metal Lanthanide/Magnesium Allyl
 Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5329
_journal_paper_doi               10.1021/om0505155
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C25 H45 Mg O5 Y'
_chemical_formula_structural
'[(dioxane){Y(C3H5)3-(dioxane)-Mg(C3H5)3-(dioxane)}2]n'
_chemical_formula_sum            'C25 H45 Mg O5 Y'
_chemical_formula_weight         538.83
_chemical_name_common            'Compound 2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 116.344(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0174(7)
_cell_length_b                   12.4833(6)
_cell_length_c                   10.7855(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2656.53(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(1)
_diffrn_measured_fraction_theta_full 0.520
_diffrn_measured_fraction_theta_max 0.520
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11126
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 SORTAV (Blessing, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+4.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                2765
_reflns_number_total             3176
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om0505155si20050622_103451.cif
_cod_data_source_block           luisf5
_cod_original_cell_volume        2656.53(17)
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               4076064