Rare-earth metal methylidene complexes with Ln3(μ3-CH2)(μ3-Me)(μ2-Me)3 core structure.
Schädle, Dorothea; Meermann-Zimmermann, Melanie; Maichle-Mössmer, Cäcilia; Schädle, Christoph; Törnroos, Karl W; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18101–18110; doi:10.1039/c5dt02936h

data_7036528
_publ_section_title
;
 Rare-earth metal methylidene complexes with Ln3(\m3-CH2)(\m3-Me)(\m2-Me)3
 core structure.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18101
_journal_page_last               18110
_journal_paper_doi               10.1039/c5dt02936h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C23 H50 Al2 La N Si'
_chemical_formula_weight         561.60
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-10 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   12.7570(12)
_cell_measurement_reflns_used    25625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      1.59
_cell_volume                     1505.2(2)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Phi
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.740
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.1208
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       column
_exptl_crystal_F_000             584
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.517
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2756 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.021(11)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6352
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_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.2844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.910
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.994
_reflns_number_gt                6054
_reflns_number_total             6352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02936h2.cif
_cod_data_source_block           Compound_5-La
_cod_depositor_comments
'Adding full bibliography for 7036525--7036534.cif.'
_cod_database_code               7036528
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.862
_shelxl_version_number           2013-3
_shelx_res_checksum              30591