Homoleptic Trivalent Tris(alkyl) Rare Earth Compounds.
Pindwal, Aradhana; Yan, KaKing; Patnaik, Smita; Schmidt, Bradley M.; Ellern, Arkady; Slowing, Igor I.; Bae, Cheolbeom; Sadow, Aaron D.; Journal of the American Chemical Society 139 (2017) 16862–16874; doi:10.1021/jacs.7b09521

data_4131737
_publ_section_title
;
 Homoleptic Trivalent Tris(alkyl) Rare Earth Compounds.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16862
_journal_page_last               16874
_journal_paper_doi               10.1021/jacs.7b09521
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C24 H66 Nd Si9'
_chemical_formula_weight         751.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.4600(17)
_cell_angle_beta                 97.1250(17)
_cell_angle_gamma                112.5690(15)
_cell_formula_units_Z            2
_cell_length_a                   9.4802(10)
_cell_length_b                   11.7428(13)
_cell_length_c                   20.872(2)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.30
_cell_volume                     2096.3(4)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'Bruker APEX2(Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.717
_diffrn_reflns_theta_min         0.998
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9225
_reflns_number_total             10745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09521_si_005.cif
_cod_data_source_block           NdCSiHMe2
_cod_database_code               4131737
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.723
_shelxl_version_number           2014/6
_shelx_res_checksum              21146
_shelx_hkl_checksum              26551