Rare-earth-metal half-sandwich complexes incorporating methyl, methylidene, and hydrido ligands.
Buschmann, Dennis A.; Schumacher, Lion; Anwander, Reiner; Chemical communications (Cambridge, England) 58 (2022) 9132–9135; doi:10.1039/d2cc03532d

data_7130668
_publ_section_title
;
 Rare-earth-metal half-sandwich complexes incorporating methyl,
 methylidene, and hydrido ligands.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9132
_journal_page_last               9135
_journal_paper_doi               10.1039/d2cc03532d
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C46 H81 O3 Y3'
_chemical_formula_weight         948.83
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5260(9)
_cell_length_b                   19.1070(14)
_cell_length_c                   18.9963(14)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.270
_cell_volume                     4543.1(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   0.7290
_exptl_transmission_factor_min   0.4892
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         13876
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+3.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10261
_reflns_number_total             13876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03532d2.cif
_cod_data_source_block           mo_LS1_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130668
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.703
_shelx_res_checksum              7219
_shelx_hkl_checksum              87036