Triisobutylaluminium-promoted formation of lanthanide hydrides.
Moinet, Eric C.; Tardif, Olivier; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Chemical communications (Cambridge, England) 59 (2023) 5261–5264; doi:10.1039/d3cc01330h

data_7131521
_publ_section_title
;
 Triisobutylaluminium-promoted formation of lanthanide hydrides.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5261
_journal_page_last               5264
_journal_paper_doi               10.1039/d3cc01330h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C95 H120 Al2 La3 N Si2'
_chemical_formula_weight         1802.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0290(7)
_cell_length_b                   28.770(2)
_cell_length_c                   16.0887(13)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.255
_cell_volume                     4179.3(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36003
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.266
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6076
_refine_diff_density_max         3.259
_refine_diff_density_min         -3.027
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     2175
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+36.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6521
_reflns_number_total             8677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01330h2.cif
_cod_data_source_block           3-4_em385_Mono_a
_cod_depositor_comments
'Adding full bibliography for 7131521--7131525.cif.'
_cod_original_cell_volume        4179.2(6)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7131521
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              70120
_shelx_hkl_checksum              22446